Highlights of Polymer Physics (DPOLY) Talks @ APS 2020 March Meeting
American Physics Society (APS) March meeting is one of the largest physics meetings in the world. In 2020, the meeting was canceled due to concerns over the rapid spread of COVID-19.
To help the community quickly catch up on the work to be presented in this meeting, Paper Digest Team processed all talk abstracts, and generated one highlight sentence (typically the main topic) for each. Readers are encouraged to read these machine generated highlights / summaries to quickly get the main idea of each talk. This article is on the talks related to Polymer Physics (DPOLY).
If you do not want to miss any interesting academic paper, you are welcome to sign up our free daily paper digest service to get updates on new papers published in your area every day. You are also welcome to follow us on Twitter and Linkedin to get updated with new conference digests.
Paper Digest Team
team@paperdigest.org
TABLE : Polymer Physics (DPOLY)
| Title | Authors | Highlight | Session | |
|---|---|---|---|---|
| 1 | Equilibration and Dynamics in Block Copolymer Micelles | Lodge, Timothy | We use time-resolved small angle neutron scattering (TR-SANS) to obtain a detailed picture of the mechanisms and time scales for chain exchange, for systems at or near equilibrium. | Session 1: 100 Years of Polymer Science |
| 2 | Polymers Science in Modeling Mushy, Squishy Systems | Balazs, Anna | A few examples of these kinds of modeling approaches will be discussed, highlighting efforts that are valuable for developments in future technologies, such as soft robotics and autonomously operating devices. | Session 1: 100 Years of Polymer Science |
| 3 | Progress in understanding entangled polymer dynamics | Milner, Scott | I will describe a new scaling theory that joins previous predictions for flexible chains and stiff chains. | Session 1: 100 Years of Polymer Science |
| 4 | Computer Simulations of Entangled Polymer Melts: From Segmental Dynamics to Viscoelastic Response | Grest, Gary | Here the potential of computations to polymer physics in the realm of new computer architectures will be introduced in view of the fundamental insight connecting theory and experiments attained thus far. | Session 1: 100 Years of Polymer Science |
| 5 | Application of Polymer Physics to tissue viscoelasticity: Entangled active matter | Brochard-Wyart, Francoise | We developed a model to determine the main mechanical properties of the system as a function of the oscillation frequencies. | Session 1: 100 Years of Polymer Science |
| 6 | Re-Printable, Self-Healing Polymer Networks | Sukhishvili, Svetlana; Gardea, Frank; Zhou, Qing | We report a versatile approach to designing 3D printable, re-processable dynamic covalent networks with controllable mechanical properties. | Session 2: 3D Printing of Polymers and Soft Materials |
| 7 | Reactive Processing in Extrusion based Polymeric 3D Printing with Surface Segregating Additives | Levenhagen, Neiko; Dadmun, Mark | Reactive Processing in Extrusion based Polymeric 3D Printing with Surface Segregating Additives | Session 2: 3D Printing of Polymers and Soft Materials |
| 8 | 3D Printing Polylactic Acid: modelling residual alignment, annealing and templated crystallinity | McIlroy, Claire; Graham, Richard; Cavallo, Dario; Seppala, Jon; Kotula, Anthony | We propose that this micro-structure leads to reduced weld strength. | Session 2: 3D Printing of Polymers and Soft Materials |
| 9 | Determination of polymer chain orientation in 3D printed filaments using Polarized Raman spectroscopy and Birefringence | Hassan, Nora; Seppala, Jonathan; Kotula, Anthony; Hight Walker, Angela; Migler, Kalman | To study orientation and alignment of molecular chains in 3D printed polycarbonate filaments, we used a combination of polarized Raman spectroscopy and birefringence measurements. | Session 2: 3D Printing of Polymers and Soft Materials |
| 10 | Mechanical Properties of an Additively Manufactured Cyanate Ester | Giovino, Marissa; Koerner, Hilmar; Baur, Jeffery | Mechanical Properties of an Additively Manufactured Cyanate Ester | Session 2: 3D Printing of Polymers and Soft Materials |
| 11 | Effect of Chain Alignment and Entanglements on Thermal Welding in Fused Filament Fabrication | Galvani, Marco; Robbins, Mark | To address this puzzle we performed molecular dynamics simulations of welding between polymer melts with different degrees of initial alignment. | Session 2: 3D Printing of Polymers and Soft Materials |
| 12 | 3D Printing of Polymers and Soft Materials | Seppala, Jon | This talk will cover “traditional” and emerging soft 3DP processes, material physics, measurement and modeling challenges, and opportunities. | Session 2: 3D Printing of Polymers and Soft Materials |
| 13 | Using Eigenvector Centrality to Predict the Mechanical Properties of Structured Materials | Welch, Cynthia; Welch, Paul; Patterson, Brian; Herman, Matthew; Kuettner, Lindsey | Our ultimate objectives are to provide a simple reduced-order model for predicting mechanical parameters for tailored structures and to better inform engineering models. | Session 2: 3D Printing of Polymers and Soft Materials |
| 14 | Mechanical Enhancement of Polydopamine Nano-Coatings via Thermal Annealing | Malollari, Katerina; Delparastan, Peyman; Fink, Tanner; Zha, Helen; Messersmith, Phillip | Here, we demonstrate thermal annealing at a moderate temperature (130 C) as a facile route to enhance mechanical robustness of pDA coatings. | Session 2: 3D Printing of Polymers and Soft Materials |
| 15 | The Role of Ionization in Thermal Transport of Solid Polyelectrolytes | Luo, Tengfei; Wei, Xingfei | In this work, we use molecular dynamics simulations to study the thermal transport mechanism of solid polyelectrolytes, poly(acrylic acid) (PAA) and its ionized forms. | Session 2: 3D Printing of Polymers and Soft Materials |
| 16 | Printing direction dependent microstructures in direct ink writing | Friedrich, Leanne; Begley, Matthew | We propose an analytical model for diagnosing sources of printing direction-dependent flows and particle distributions. | Session 2: 3D Printing of Polymers and Soft Materials |
| 17 | Polymer Network Formation in Epoxy-Acrylate Dual-Cure Thermoset Resins for Direct Ink Write Additive Manufacturing | Appelhans, Leah; Kopatz, Jessica; Unangst, Jaclynn; Cook, Adam; Reinholtz, Derek | Development of methods to additively manufacture thermoset resins will enable additive approaches for a broad scope of materials including structural materials and advanced composites. | Session 2: 3D Printing of Polymers and Soft Materials |
| 18 | Understanding the structure-property relationships of nanostructured epoxy inks for direct ink writing | Liu, Deborah; Donely, Gavin; Rogers, Simon; Krogstad, Daniel | In this presentation, we will discuss how these nanostructures affects the rheology and the printability of the inks as well as the epoxy crosslinking kinetics. | Session 2: 3D Printing of Polymers and Soft Materials |
| 19 | Chemical Approaches to Diversifying the 3D Printing Ecosystem | Boydston, Andrew | As a representative example, we will discuss progress toward simultaneous photo-radical/photo-cationic printing mechanisms for production of multimaterial parts. | Session 2: 3D Printing of Polymers and Soft Materials |
| 20 | 3D Control of Properties in Single-Material Digital Stereolithography for the Treatment of Growth Plate Injury | Uzcategui, Asais Camila; Higgins, Callie; Hergert, John; Muralidharan, Archish; Kilgore, Jason; Bryant, Stephanie; McLeod, Robert | In this work we use a poly(ethylene glycol) diacrylate based hydrogel to implement a step function and a gradual change in mechanical properties in 3D scaffolds. | Session 2: 3D Printing of Polymers and Soft Materials |
| 21 | Cure Depth Effects on Photopolymer Reactivity in Stereolithography 3D Printing | Smallwood, Anna; Adley, Rykelle; Jacott, Caius; Ryu, Chang | This study seeks to investigate the effect of photoinitiator concentration on these characteristics. | Session 2: 3D Printing of Polymers and Soft Materials |
| 22 | Design and Fabrication of 3D Printed Polymer Composites using Grayscale Stereolithography | Hergert, John; Uzcategui, Asais; Muralidharan, Archish; McLeod, Robert | A deterministic model for polymer conversion in the printing process is utilized to inform printing conditions such that final composite properties can be predicted. | Session 2: 3D Printing of Polymers and Soft Materials |
| 23 | Theory and Implementation of Volumetric 3D Printing | Rackson, Charles; Shusteff, Maxim; McLeod, Robert | We describe theoretical limitations to the method, experimental implementation, and how the coupling of optics and materials informs system design. | Session 2: 3D Printing of Polymers and Soft Materials |
| 24 | Stiffness can mediate the balance between hydrodynamic forces and avidity to impact the targeting of flexible polymeric nanoparticles in flow | Farokhirad, Samaneh; Ranganathan, Abhay; Myerson, Jacob; Muzykantov, Vladimir R.; Ayyaswamy, Portonovo; Eckmann, David M.; Radhakrishnan, Ravi | We employ a coarse-grained model for the polymeric NP and perform Brownian dynamics simulations with hydrodynamic interactions and in presence of wall-confinement, particulate margination, and wall-adhesion for obtaining NP microstructure, shape, and anisotropic and inhomogeneous transport properties for different NP stiffness. | Session 2: 3D Printing of Polymers and Soft Materials |
| 25 | Dipolar Extensile Dynamics in Microtubule-Based 2D Active Nematics | Lemma, Linnea; Dogic, Zvonimir | Theories describe 2D active nematics in terms of liquid crystals, hydrodynamics and chaotic fluids. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 26 | Design of active nematic systems with controllable defect dynamics and flows | Zhang, Rui; Mozaffari, Ali; De Pablo, Juan | In this talk, I will summarize our recent progress in active nematics research, with an emphasis on the interplay between molecular interactions, elasticity, and hydrodynamic forces. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 27 | Control of bacterial dynamics by splay and bend in nematic vortices | Koizumi, Runa; Turiv, Taras; Genkin, Mikhail; Lastowski, Robert; Yu, Hao; Chaganava, Irakli; Wei, Qihuo; Aronson, Igor; Lavrentovich, Oleg | We explore the effect of splay and bend of the director field on the individual and collective behavior of motile Bacilli subtilis. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 28 | Spatiotemporal Optimal Control of an Extensile Active Nematic Suspension | Norton, Michael; Grover, Piyush; Baskaran, Aparna; Hagan, Michael; Fraden, Seth | Towards developing experimental methods for controlling these dynamics, we consider an optimal control problem which seeks to find the spatiotemporal pattern of active stress strength required to drive the system towards a desired director field configuration. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 29 | Self propelling nematic microcapsules | Maass, Corinna; Hokmabad, Babak Vajdi; Baldwin, Kyle; Bahr, Christian | Building on an established active emulsion platform, we have developed a new approach to the problem of encapsulation by using nematic active double emulsions, where a solubilization mechanism induces activity and the molecular nematicity provides stability. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 30 | The Dynamics of Active Nematic Defects on The Sphere Surface | Zhang, Yiheng; Deserno, Markus; Tu, Zhanchun | Here we study the active counterpart of such a system, in which a self-driven directional motion of the individual nematogens creates a large-scale flow that drives the system out of equilibrium. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 31 | Emergent dynamics of large scale collective rotations in 2D active nematic | Quint, David; Chapman, Dali; Gross, Steven; Beller, Daniel; Gopinathan, Ajay; Xu, Jing | Motivated by recent work on active nematics we employ here a microtubule and kinesin motor gliding assay system to examine dynamic collective order in 2D. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 32 | Defect dynamics of 3D active nematic turbulence | Kos, Ziga; Binysh, Jack; Copar, Simon; Aplinc, Jure; Zumer, Slobodan; Alexander, Gareth; Ravnik, Miha | Our work aims to provide insight into 3D active turbulence from the perspective of the topology of the emergent 3D defects and their self-induced dynamics. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 33 | Topological Defects in Cell Monolayers Guided by Topography | Endresen, Kirsten; Kim, MinSu; Serra, Francesca | We survey multiple cell types (EpH-4 and 3T6) to characterize their alignment, density, and dynamics near defects of various topological charges, and define LC parameters such as defect core sizes and elastic constants. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 34 | Clustering, jamming, and topological defects in growing bacterial colonies at liquid interfaces | Langeslay, Blake; Juarez, Gabriel | Here, we present experimental results on growing colonies of rod-shaped bacteria confined in two dimensions by adsorption at an oil-water interface. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 35 | Topological defects drive layer formation in bacteria colonies | Copenhagen, Katherine; Alert, Ricard; Wingreen, Ned; Shaevitz, Joshua | By measuring cell flows, we find an influx of cells towards positive defects and an outflux away from negative defects. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 36 | Pulsating air bubbles can swim in anisotropic fluids | Kim, Sung-Jo; Um, Eujin; Jeong, Joonwoo | Here we explore the swimming of a spherical bubble with a periodic change in its radius. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 37 | Defect Ordering and Patterning in Active Nematics | Shankar, Suraj; Marchetti, M Cristina | By focusing on defects as the relevant excitations, we develop a hydrodynamic theory of active defects incorporating both defect motility and active torques that align defect orientations. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 38 | Ordering and Correlations of Active Nematic Defects in 2D Flat Space | Nambisan, Jyothishraj; Pearce, Daniel; Ellis, Perry; Giomi, Luca; Fernandez-Nieves, Alberto | One of the aims of our work is to address the orientation of defects in curved geometries. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 39 | Defect order in active nematics | Chen, Zhitao; Bowick, Mark; Marchetti, M Cristina | In this talk, we will discuss the interplay between elastic and active torques, active flows and frictional dissipation in controlling defect patterns in these active liquid crystals. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 40 | Dynamical Behavior of Defects in Circularly Patterned Active Nematics | Mozaffari, Ali; Zhang, Rui; Sokolov, Andrey; Snezhko, Alexey; De Pablo, Juan | We show that by patterning the activity by imposing active stresses in circular domains near the center of confinement, it is possible to regulate the motion of defects. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 41 | Photo-Patterning DNA Structures with Topological Defects and Arbitrary Patterns through Multiple Length Scales | Peng, Chenhui; Jiang, Jinghua; Dhakal, Netra | In this work, we demonstrate that the orientational order of DNA molecules can be precisely controlled by using photo-patterning technique. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 42 | Cells as liquid crystals, and what happens when they can’t align | Endresen, Kirsten; Kim, MinSu; Serra, Francesca | Our goal is to connect biological properties of cells to the LC properties of the monolayers that the cells can form. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 43 | Quantifying orientational interactions among defects in active nematics | Pokawanvit, Supavit; You, Zhihong; Marchetti, M Cristina; Bowick, Mark | Specifically, we demonstrate that the polar +1/2 defects interact via torques that tend to align the defect polarization with the elastic force they experience from other defects, as in previously studied models of flocking. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 44 | Effect of active enzyme diffusion on mesoscale particles | Rouhvand, Bahar; Ross, Jennifer | Prior work has used bacteria or colloidal active matter to serve as active baths that can turn rotors or be rectified. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 45 | Collective trapping of flocking particles by asymmetric obstacles | Aragones, Juan; Martinez, Raul; Alarcon, Francisco; Valeriani, Chantal | In this talk, I will show that flocking particles which follow the Vicsek model aligning rules experience a collective trapping in the presence of a wall of funnels made of chevrons, concentrating at the opposite side of a wall of funnels than run-and-tumbling particles. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 46 | Polar flocking of active clusters | Dommersnes, Paul; Fossum, Jon Otto | Here we report on a system of electro-propelled rolling granular beads with tuneable interactions. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 47 | Flocking and clustering of self-propelled disks with active reorientation | Zheng, Ting; Chen, Lu; Tu, Zhanchun; Cheng, Xiang; Xu, Xinliang | In this talk we present a numerical investigation of self-propelled disks that integrates a behavior of active reorientation in analogy to collision avoidance in animal herds. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 48 | Active folding and coiling in vivo | Mitchell, Noah; Cislo, Dillon; Shankar, Suraj; Dogic, Zvonimir; Shraiman, Boris; Streichan, Sebastian | We present a quantitative account of the dynamics of folding and coiling of the midgut that links cellular motion and deformation to the macroscopic shape change of the organ. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 49 | Dynamical self-consistent field-theory for active nematic liquid crystals: Nematic order and spatio-temporal structure in surface colonies of rod-like bacteria | Lee, Drake; Wickham, Robert | We present a dynamical self-consistent field theory for interacting, self-propelled rods that we use to study fascinating time-dependent, inhomogeneous structures observed in surface colonies of twitching Pseudomonas aeruginosa bacteria. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 50 | Growth and dynamics of active nematic droplets of Myxococcus xanthus bacteria | Yang, Cassidy; Shaevitz, Joshua | Unlike passive fluids that form axisymmetric spherical cap-shaped droplets, we find that these aggregates break symmetry and are often elongated in shape with non-uniform contact angles. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 51 | Solid-liquid transitions of deformable active particles | Loewe, Benjamin; Chiang, Michael; Marenduzzo, Davide; Marchetti, M Cristina | To describe such situations, we have developed a multi-phase field model where cells are characterized by multiple scalar fields, and interact through steric repulsion. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 52 | Uncovering the dynamic precursors to motor-driven contraction of active gels | Alvarado, José | Here we investigate the microscopic dynamics of reconstituted actin–myosin networks using real-space video microscopy and Fourier-space dynamic light scattering. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 53 | Microscopic simulations of a 3D active nematic composed of semiflexible polymers | Peterson, Matthew; Hagan, Michael; Baskaran, Aparna | Here, we will use particle-based simulations to better understand the dynamical properties of dry active nematics in 3D, both in bulk and under confinement. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 54 | The structure and dynamics of microtubule bundles mediated by motor proteins | Lemma, Bezia; Lemma, Linnea; Fuerthauer, Sebastian; Shelley, Michael; Dogic, Zvonimir; Needleman, Daniel | We can measure the geometric structure of these MT-based bundles using small-angle x-ray scattering and determine the polar structure of these materials by taking advantage of their chiral crystal lattice which produces constructive interference of second harmonic signal between polar-aligned MTs. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 55 | Microscopic to mesoscopic: what can modular molecular motors teach us about the nature of active stress? | Redford, Steven; Ruijgrok, Paul; Colen, Jonathan; Zemsky, Sasha; Vitelli, Vincenzo; Bryant, Zev; Dinner, Aaron; Gardel, Margaret | Coarse-grained hydrodynamic theories have proven invaluable to our understanding of active nematic liquid crystals. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 56 | 2D Patterns of Active Stress ascribe 3D Deformations of Driven Actomyosin Networks | Yadav, Vikrant; Kim, Taeyoon; De La Cruz, Enrique; Murrell, Michael | To understand this relation, we design an invitro actomyosin network with tunable mechanical stiffness and activity. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 57 | Confinement effects on the phase behavior of collagen-like semiflexible polymers | Spencer, Russell; Ha, Bae-Yeun | In this talk, we discuss the phase behavior of collagen-like semi-flexible polymers in the presence or absence of confinement, focusing on isotropic, nematic and cholesteric phases. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 58 | Shape study of Spindle-like microtubule tactoids using experiment and computation | Sahu, Sumon; Herbst, Lena; Quinn, Ryan; Ross, Jennifer | We explored the phase space of this organization by varying initial conditions like filament number, orientation, and length as well as crosslinker number, binding dynamics. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 59 | Shear-induced gelation of self-yielding active networks | Gagnon, David; Dessi, Claudia; Dogic, Zvonimir; Blair, Daniel | In this talk, I will describe how microscopic dynamics modify the macroscopic mechanical properties of extensile microtubule networks. | Session 3: Active Matter and Liquid Crystals in Biological Systems |
| 60 | Areca Sheath: A Bio-Degradable Alternative for Synthetic Materials in the Food Industry | Mohanty, Debapriya Pinaki; Viswanathan, Koushik; Udupa, Anirudh; Chandra, Anil; Chandrasekar, Srinivasan | In this study, we report on the results of an investigation of their formability. | Session 4: Biomaterials: Nano and Bioinspired materials |
| 61 | Polycarbonate Mold Copying Technique to Fabricate Microengineered Devices for Biophysical Studies | Sonmez, Utku; LeDuc, Philip | Here, we report a novel microfabrication technique that we have developed for benchtop fabrication of microengineered devices outside the cleanroom so that they can be cheaply fabricated with high throughput. | Session 4: Biomaterials: Nano and Bioinspired materials |
| 62 | The Design and Modeling of Adsorption Based Filters and the Bioremediation of Heavy Metal Contaminated Water | McCarthy, Chris | I will discuss kinetic models of adsorption, as well as our mathematical models of such filters. | Session 4: Biomaterials: Nano and Bioinspired materials |
| 63 | Reciprocal Control of Hierarchical DNA Origami-Nanoparticle Assemblies | Johnson, Joshua; Dehankar, Abhilasha; Winter, Jessica; Castro, Carlos | We present an actuation scheme utilizing NPs as control elements enabling rapid and reversible thermal actuation of DNA origami and higher order assemblies. | Session 4: Biomaterials: Nano and Bioinspired materials |
| 64 | Fiber fluorescence photo thermometry during magnetic heating reveals directional alignment of suspended nanoparticles | Munshi, Rahul; He, Muye; Rubio-Castellanos, Idoia; Sethi, Komal; Liu, Junting; Pralle, Arnd | We developed highly sensitive camera-based fiber fluorescence photometry to measure temperature changes of magnetically heated nanoparticles. | Session 4: Biomaterials: Nano and Bioinspired materials |
| 65 | Landscapes, nonlinearity, and optimality of ion transport in sub-nanoscale pores | Sahu, Subin; Elenewski, Justin; Rohmann, Christoph; Zwolak, Michael | We demonstrate how this works in a synthetic selectivity filter and discuss how to probe this system, which will help to experimentally quantify optimal transport conditions and will give the foundation for a robust understanding of more complex biological pores. | Session 4: Biomaterials: Nano and Bioinspired materials |
| 66 | Potentiometric Detection of Single Protein Molecules in Solution by Nanoimpact Method | Pandey, Popular; He, Jin | In this presentation, I will demonstrate a facile potentiometric method of detecting protein at the single-molecule level in solution based on the nanoimpact events of proteins at the nanoelectrode, which is further supported by molecular dynamics (MD) simulation. | Session 4: Biomaterials: Nano and Bioinspired materials |
| 67 | Drops: A bio-inspired tool to structure materials | Amstad, Esther | Inspired by nature, we use emulsion drops as building blocks of macroscopic granular hydrogels with well-defined micrometer-scale structures and locally varying compositions. | Session 4: Biomaterials: Nano and Bioinspired materials |
| 68 | On the interaction of molecular rotors with lipid nanodroplets | Ziolek, Robert; Cornell, Bethan; Smith, Paul; Steinmark, I. Emilie; Suhling, Klaus; Lorenz, Christian | In this presentation, I will present the results of several large-scale classical molecular dynamics simulations in which we investigate the molecular scale interactions of a molecular rotor, BODIPY-C12, with lipid droplets. | Session 4: Biomaterials: Nano and Bioinspired materials |
| 69 | Design of bio-inspired surface topographies via polymer bilayer wrinkling superposition | Pellegrino, Luca; Khodaparast, Sepideh; Cabral, Joao | Here, we investigate the formation of analogous 2D wrinkling patterns in artificial soft materials, built as a superposition of single frequency features. | Session 4: Biomaterials: Nano and Bioinspired materials |
| 70 | Near-IR Absorbing Quantum Dots Designed to Kill Multidrug-Resistant Pathogens | Levy, Max; Bertram, John; Eller, Kristen; ding, yuchen; Chatterjee, Anushree; Nagpal, Prashant | We show that low doses of QDs can kill pathogens without harming human cells. | Session 4: Biomaterials: Nano and Bioinspired materials |
| 71 | The avian eggshell: evolution and engineering of a tough, lightweight biological material | Stoddard, Mary; Deng, Zhifei; Jia, Zi’an; Li, Ling; Weaver, James | Here, we explore these questions through the lenses of evolutionary biology, biophysics and mechanical engineering, which together provide an integrative picture of the form and function of avian eggs. | Session 5: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 72 | Misorientation and enhanced hardness in tooth enamel | Stifler, Cayla; Sun, Chang-Yu; Beniash, Elia; Gilbert, Pupa | We used PIC (polarization-dependent imaging contrast) 3,4 mapping at the calcium L-edge 5 to reveal the crystal orientations within rods in mammalian enamel and in bundles in fish enameloid. | Session 5: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 73 | Crystallographic Parameters Of Rod And Interrod Enamel Crystallites Differ Systematically | Free, Robert; DeRocher, Karen; Stock, Stuart; Joester, Derk | Our objective was to test the hypothesis that crystallographic features of two microstructural features of ename, rod and interod enamel, differ as a consquence of their developmental origin. | Session 5: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 74 | Characterization of a Novel Antimicrobial Agent for Endodontic Applications | Zhu, Aris; Wolberg, Jeffrey; Koosha, Farzad; Etwaru, Karena; Rafailovich, Miriam | This study characterizes the antimicrobial properties, cytotoxicity, and differentiation potential of CASA for dental pulp stem cells (DPSCs). | Session 5: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 75 | Evolutionary patterns in skeletal biomineralization | Porter, Susannah; Moore, John; Riedman, Leigh Anne | We have identified >80 acquisitions of mineralized skeletons in eukaryotes along with their time of first appearance and their mineralogy, and have found several interesting patterns. | Session 5: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 76 | Biomineralization by particle attachment in early animals | Gilbert, Pupa; Porter, Susannah; Sun, Chang-Yu; Xiao, Shuhai; Gibson, Brandt; Shenkar, Noa; Knoll, Andrew | The convergent evolution of biomineral CPA may have been dictated by the same thermodynamics and kinetics as we observe today. | Session 5: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 77 | Applications of molecular taphonomy to the invertebrate fossil record | Myers, Corinne; Bergmann, Kristin; Gilbert, Pupa | Future work on the utility of hyperspectral imaging, the geography of preservation, and complementary analyses (e.g., Raman spectroscopy), will provide additional clues into the molecular and structural preservation of biominerals, as well as their evolution through geologic time. | Session 5: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 78 | Building with melanin: Low complexity Glycera jaw protein is master of multitasking | Waite, J Herbert | Building with melanin: Low complexity Glycera jaw protein is master of multitasking | Session 5: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 79 | Memory and learning in biomolecular soft materials | Collier, Charles; Najem, Joseph; Williams, Stan; Taylor, Graham; Schuman, Catherine; Belianinov, Alex; Doughty, Benjamin; Weiss, Ryan; Hasan, Md Sakib; Rose, Garrett; Sarles, Stephen | We are integrating lipid and polymer bilayer membranes with micro- and nanofabrication to develop fundamentally new types of neuromorphic elements that have the composition (biomolecules), structure (biomembranes), and switching mechanism (voltage-sensitive ion channels) of real biological synapses, and operate at lower power than the current state-of-the-art. | Session 5: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 80 | Formation temperature of biomaterials through geologic time | Bergmann, Kristin; Goldberg, Sam; Anderson, Noah; Jost, Adam; Gilbert, Pupa; Myers, Corinne | Formation temperature of biomaterials through geologic time | Session 5: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 81 | Nano-optical characterization of photosynthetic bacteria-2D material coupled system | Ambardar, Sharad; Frey, Zachary; Voronine, Dmitri | We use conventional far-field (FF) photoluminescence (PL) and near-field (NF) tip-enhanced photoluminescence (TEPL) to investigate the bio-sensing applications of TMD materials by depositing photosynthetic cyanobacteria on MoS 2-WS 2 heterostructure grown on SiO 2/Si substrate. | Session 5: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 82 | African Elephant Sensing Capabilities through Skin and Hair | Schulz, Andrew; Boyle, Colin; Higgins, Claire; Hu, David | In this study, we dissect an African elephant trunk and perform histology and measurement of the mechanical properties of the skin. | Session 5: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 83 | The role of residual stresses in biomineral morphogenesis revealed by 3D dark-field x-ray microscopy | Schöppler, Vanessa; Zlotnikov, Igor | In this work, we employed the recently developed technique—dark-field x-ray microscopy—to study the relationship between residual stresses and crystallographic properties of biogenic calcite in the prismatic ultrastructure in the bivalves Pinna nobilis and Pinctada nigra in 3D. | Session 5: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 84 | Effect of Sea Water pH on the Maturation of Marine Mussel Plaques | Bernstein, Justin; Filippidi, Emmanouela; Waite, J Herbert; Valentine, Megan | Here, we examine the effects of seawater pH on the time evolution of the internal microstructures in Mytilus californianus plaques. | Session 5: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 85 | Mechanics and Adhesive Performance of Mussels on Roughness- and Geometry- controlled 3D printed Substrates | Kwon, Younghoon; Bernstein, Justin; Valentine, Megan; Cohen, Noy | Using 3D printing, sandblasting, and laser texturing we created substrates with differing surface treatments and introduced these to mussels, which in turn adhered to the engineered surfaces via plaque-thread byssal structures. | Session 5: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 86 | Filament Nucleation Tunes Mechanical Memory in Active Polymer Networks | Yadav, Vikrant; Banerjee, Deb; Tabatabai, Alan; Kovar, David; Kim, Taeyoon; Banerjee, Shiladitya; Murrell, Michael | We find that nucleation of F-actin mediates the accumulation and dissipation of polymerization-induced F-actin bending energy. | Session 6: Biomaterials: Tissue-Scale Physics |
| 87 | Bioinspired materials with self-adaptable mechanical behaviors | Orrego, Santiago; Chen, Zhezhi; Krekora, Urszula; Hou, Decheng; Jeon, Seung-Yeol; Pittman, Matthew; Montoya, Carolina; Chen, Yun; Kang, Sung | To overcome the issue, we have investigated synthetic materials inspired by bone that trigger mineral syntheses from ionic solutions on scaffolds upon mechanical loadings so that they can self-adapt to mechanical loadings. | Session 6: Biomaterials: Tissue-Scale Physics |
| 88 | The continuum of allosteric behavior in mechanical networks | Rocks, Jason; Liu, Andrea; Katifori, Eleni | We apply this analysis to a collection of proteins, allowing us to identify potential sets of residues that are important for facilitating allosteric communication between different binding sites. | Session 6: Biomaterials: Tissue-Scale Physics |
| 89 | A microfluidic model of periarterial spaces in the glymphatic system | Quirk, Keelin; Nordstrom, Kerstin; Kelley, Douglas | We have designed microfluidic devices to serve as two-dimensional models of periarterial spaces. | Session 6: Biomaterials: Tissue-Scale Physics |
| 90 | Ultrafast Finger Snap is Mediated by a Frictional Skin Latch | Acharya, Raghav; Challita, Elio; Bhamla, Saad | We find that the mechanics of the snap are strongly mediated by human skin friction, which acts as a latch to generate rapid motion. | Session 6: Biomaterials: Tissue-Scale Physics |
| 91 | Unveiling Interfacial Properties of Surfactant Assemblies Mimicking Healthy and Diseased States in Lung Membranes | Porras-Gomez, Marilyn; Leal, Cecilia | We performed structural and mechanical characterization by GISAXS, AFM and Fast Force Mapping on lipid-based mimicking pulmonary membranes in healthy and diseased states. | Session 6: Biomaterials: Tissue-Scale Physics |
| 92 | Hybrid active matter: particles and cellular aggregates | Brochard-Wyart, Francoise | We investigate the collective migration of cell on adhesive substrates, using 3D cellular aggregates as a model system. | Session 6: Biomaterials: Tissue-Scale Physics |
| 93 | The role of heterogeneous environments and docetaxel gradients in the emergence of polyploid, mesenchymal and resistant prostate cancer cells. | Austin, Robert | In this work, we use a micro-fabricated “evolution accelerator” environment to create a complex heterogeneous yet controllable in-vitro environment with a spatially-varying drug concentration. | Session 6: Biomaterials: Tissue-Scale Physics |
| 94 | Predicting Pericellular Matrix Structure from Simple Models of Hyaluronan Secretion | Scrimgeour, Jan | I present a simple kinetic model that allows an examination of the secretion process. | Session 6: Biomaterials: Tissue-Scale Physics |
| 95 | Electrical detection of Hachimoji nucleobases via a nanopore device incorporated in a graphene/h-BN heterostructure | Sivaraman, Ganesh; de Souza, Fabio; Fyta, Maria; Scheicher, Ralph; Scopel, Wanderla; Amorim, Rodrigo | Hence in this talk, we propose a computational study based on density functional theory and non-equilibrium Green’s function formalism, to unravel the electrical read-out of synthetic and natural nucleobases. | Session 6: Biomaterials: Tissue-Scale Physics |
| 96 | Modeling the rheology of dense biological tissues | Huang, Junxiang; Bi, Dapeng | In this work, we use a minimal vertex-based model to investigate the rheology of confluent epithelial tissues. | Session 6: Biomaterials: Tissue-Scale Physics |
| 97 | From Modeling Free Chains with the Rosenbluth Algorithm to Modeling Rigid, Compact, and Overlapped Chains with Our Developed Algorithm | Aldaais, Ebtisam; Crittenden, Scott | In 1955, Rosenbluth developed a chain-growth technique for Self-Avoiding Random Walk (SARW) with a set of weights that allows one to approximate all possible configurations of a real chain in a cubic or square lattice. | Session 7: Biopolymer Structures and Assemblies |
| 98 | Simulations of Grafted Methylcellulose Chains in Solution | Sethuraman, Vaidyanathan; Dorfman, Kevin | We utilize coarse-grained molecular dynamics simulations to understand the influence of grafting on methylcellulose chains. | Session 7: Biopolymer Structures and Assemblies |
| 99 | Random Copolymer Complexation with Proteins and Possible Applications | Wang, Jeremy; Qiao, Baofu; Nguyen, Trung; Torkelson, John; Olvera De La Cruz, Monica | This discovery allows us to develop novel and cost-effective techniques to enhance the properties of certain proteins, such as those with enzymatic functions, and increase their stability in demanding environments. | Session 7: Biopolymer Structures and Assemblies |
| 100 | Synthesis and Self-assembly of Saccharide-Polystyrene Hybrid Block Copolymers | Seo, Minji; Li, Sheng | In this contribution, a series of saccharide-containing diblocks and triblocks were prepared by combining maltotriose with polystyrene of different chain lengths. | Session 7: Biopolymer Structures and Assemblies |
| 101 | Polyvinyl alcohol composite hydrogels containing mixtures of cellulose nanocrystals and chitin nanofibers | Irvin, Cameron; Satam, Chinmay; Russo, Paul; Meredith, James; Shofner, Meisha | In this work, we have examined how cellulose nanocrystals (CNCs) and chitin nanofibers (ChNFs) may be used separately and as mixtures to affect the properties of poly(vinyl alcohol) (PVA) hydrogels. | Session 7: Biopolymer Structures and Assemblies |
| 102 | Hierarchically Organized Structure of Electrospun Nanofibers from Computationally Designed Peptide Bundlemers | Kim, Kyunghee; Kloxin, Christopher; Saven, Jeffery; Pochan, Darrin | Hierarchically Organized Structure of Electrospun Nanofibers from Computationally Designed Peptide Bundlemers | Session 7: Biopolymer Structures and Assemblies |
| 103 | Chitin Nanocrystals confined to polymer microgels. | Lee, Sujin; Reichmanis, Elsa; Park, Jung O; Srinivasarao, Mohan | We investigate chitin nanocrystals confined to pnipam microgels using microfluidics device. | Session 7: Biopolymer Structures and Assemblies |
| 104 | Enhanced mechanical properties of fatty acid-derived thermoplastic elastomers through incorporation of ionic interactions | Robertson, Megan; Ding, Wenyue; Hanson, Josiah | Enhanced mechanical properties of fatty acid-derived thermoplastic elastomers through incorporation of ionic interactions | Session 7: Biopolymer Structures and Assemblies |
| 105 | Characterizing Network Structure in Lignin-Based Hydrogel Composites for Aqueous Separations | Gregorich, Nicholas; Ding, Junhuan; Thies, Mark; Davis, Eric | Characterizing Network Structure in Lignin-Based Hydrogel Composites for Aqueous Separations | Session 7: Biopolymer Structures and Assemblies |
| 106 | Gelation and fibril formation of poly(N-isopropylacrylamide)-grafted methylcellulose | Coughlin, McKenzie; Edmund, Jerrick; Ertem, S. Piril; Morozova, Svetlana; Schmidt, Peter; Reineke, Theresa; Bates, Frank; Lodge, Timothy | Utilizing small-amplitude oscillatory shear, we characterized the change in modulus and gelation behavior. | Session 7: Biopolymer Structures and Assemblies |
| 107 | Anamolous Hyperpolarization observed in polyacrylate gels and their implications on polyelectrolyte theory | Kozawa, Susan; Walker, Anne; Scott-McKean, Jonah; Garr, Jeanette; Flask, Chris; Hore, Michael; Costa, Alberto; Wnek, Gary | We have unexpectedly found that bathing poly(acrylate) gels in aqueous solutions of monovalent salts such as KH 2PO 4 in a narrow concentration range (ca. 8-16 mM) leads to a softening of gels without measurable volume changes. | Session 7: Biopolymer Structures and Assemblies |
| 108 | Strain-Field Analysis of Subsonic and Supersonic Cracks in Filled Elastomers | Mai, Thanh-Tam; Urayama, Kenji | In the present study, the transition in the characteristics of local crack-tip strain-field from the subsonic ( V/ C s < 1) to supersonic ( V/ C s > 1) cracks in filled elastomers is investigated, where V and C s are crack-growth velocity and shear wave speed, respectively. | Session 7: Biopolymer Structures and Assemblies |
| 109 | Asymmetric Lipid/Polymer Vesicles | Huang, Yuting | Here, we use microfluidics to fabricate mono disperse and highly controllable asymmetric vesicles, which unlike the conventional methods that often end up wit h highly poly disperse samples. | Session 8: Biopolymers, Polymer Bioconjugates, and Their Self-Assembled Phases |
| 110 | Polyelectrolyte dynamical self-consistent field theory | Luyben, Sylvia; Wickham, Robert | Our approach reduces the interacting many-chain problem to a single polyelectrolyte chain in a dynamical mean force field. | Session 8: Biopolymers, Polymer Bioconjugates, and Their Self-Assembled Phases |
| 111 | Dynamics of self-interacting bio-inspired polymers in shear flows | Amaya-Espinosa, Helman; Alexander-Katz, Alfredo; Aponte-Santamaría, Camilo | We tackled this question by implementing Brownian dynamics simulations at a coarse-grained resolution of VWF-like self-interacting biopolymers. | Session 8: Biopolymers, Polymer Bioconjugates, and Their Self-Assembled Phases |
| 112 | Computational prediction of molecular shape through the assembly of sequence-controlled polymers | Tulsi, Davindra; Simmons, David | Here we employ molecular dynamics simulations to probe the relationship between sequence and molecular shape in model synthetic polymers. | Session 8: Biopolymers, Polymer Bioconjugates, and Their Self-Assembled Phases |
| 113 | Bottom-up Coarse-grained Molecular Simulations of Peptoids with Enhanced Sampling | Zhao, Mingfei; Sampath, Janani; Mundy, Christopher; Pfaendtner, Jim; Ferguson, Andrew | To reach the time and length scale of peptoid assembly, we develop a coarse-grained (CG) model reparametrized from all-atom (AA) simulations by fitting CG bonded interactions through iterative Boltzmann inversion and nonbonded interactions through potential of mean force matching. | Session 8: Biopolymers, Polymer Bioconjugates, and Their Self-Assembled Phases |
| 114 | Solution Self-Assembly of Block Copolypeptoids with a Crystallizable Core-Forming Block | Jiang, Naisheng; Yu, Tianyi; Qian, Shuo; Tsengam, Igor Kevin Mkam; John, Vijay; Zhang, Donghui | In this study, we investigate the solution self-assembly of coil-crystalline diblock copolypeptoids with one polypeptoid block having long n-alkyl side chains. | Session 8: Biopolymers, Polymer Bioconjugates, and Their Self-Assembled Phases |
| 115 | Transforming protein-polymer conjugate purification by tuning protein solubility | Russell, Alan; Baker, Stefanie; colina, coray | Transforming protein-polymer conjugate purification by tuning protein solubility | Session 8: Biopolymers, Polymer Bioconjugates, and Their Self-Assembled Phases |
| 116 | Characterization of Fiber Formation of Sugar-based Poly(D-glucose carbonate) Amphiphilic Block Copolymers in Solution | Lee, Jee Young; Song, Yue; Wooley, Karen; Pochan, Darrin | The kinetics of the fiber formation is characterized using cryogenic-TEM and SANS where we find the assembled fibers have a flat interface composed of fused disc subunits. | Session 8: Biopolymers, Polymer Bioconjugates, and Their Self-Assembled Phases |
| 117 | Computationally designed bundlemers for hybrid physical-covalent assembly of rigid polymers | Sinha, Nairiti; Jensen, Grethe Vestergaard; Pochan, Darrin | We use bundlemers that form robust antiparallel homotetramers to construct hybrid physical-covalent, supramolecular polymers. | Session 8: Biopolymers, Polymer Bioconjugates, and Their Self-Assembled Phases |
| 118 | Random Heteropolymer Self-Assembly into Protein-Like Nanoparticles | Hilburg, Shayna; Xu, Ting; Alexander-Katz, Alfredo | Here, we study self-assembled single polymer nanoparticles to gain molecular insights into their structure and dynamics using molecular dynamics simulations. | Session 8: Biopolymers, Polymer Bioconjugates, and Their Self-Assembled Phases |
| 119 | Utilizing nonlinearity of biopolymer matrix in both intracellular and extracellular spaces | Guo, Ming | In this talk, I will present our recent progress on characterizing the drastic local nonlinear matrix stiffening induced by contraction of individual living cells inside a 3D biopolymer matrix, through direct micromechanical measurement. | Session 8: Biopolymers, Polymer Bioconjugates, and Their Self-Assembled Phases |
| 120 | A Path to the Exascale for Atomistic Simulations with Improved Accuracy, Length and Time Scales | Wood, Mitchell; Thompson, Aidan; Plimpton, Steven; Niklasson, Anders; Perez, Danny | This talk will overview the U.S. Department of Energy* EXAALT (EXascale Atomistics for Accuracy, Length and Time) project and our efforts to provide software tools for MD that not only scale efficiently to huge atom counts, but also enable efficient MD simulations for smaller systems too. | Session 9: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 121 | Accelerating Quantum Molecular Dynamics simulations: Can GPUs really help? | Fattebert, Jean-Luc; Negre, Christian; Mohd-Yusof, Jamal; Adedoyin, Toks; Osei-Kuffuor, Daniel; Mniszewski, Susan | In this talk we will present some software library solutions in development to facilitate porting electronic structure codes to new architectures, as well as parallel strategies and algorithms that can help speed up time-to-solution in real applications. | Session 9: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 122 | Multibillion Atom Molecular Dynamics Simulations of Cellular Membranes | Trebesch, Noah; Tajkhorshid, Emad | To take advantage of this opportunity, we have developed xMAS (E xperimentally-Derived Membranes of Arbitrary Shape) Builder, software designed to turn low resolution EM-based structures of cellular membranes into atomistic models that are suitable for MD. | Session 9: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 123 | Unveiling the structural properties of HIV-1 vesicle from atomistic molecular dynamics simulations | Gonzalez, Fabio; Reddy, Tyler; Perilla, Juan | Here, exploiting the advances of molecular modeling, we present the first insights towards the construction of an all-atomistic model of the HIV-1 mature and immature virion. | Session 9: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 124 | Molecular Understanding of Membranes for the Water-Energy Nexus in the Exascale Realm | Perahia, Dvora; Grest, Gary | Here we will present molecular dynamics simulation results that depict the structured motion and transport in polymeric membranes that consists of units, or blocks, with different chemical structures, tailored into a macromolecule with targeted roles. | Session 9: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 125 | Multi-GPU parallelization of Deep Potential Molecular Dynamics for high-performance computing | Lu, Denghui; Jia, Weile; Chen, Mohan; Wang, Han; Zhang, Linfeng | In this work, we develop the multi-GPU parallelization for DeePMD-kit [3], an implementation of DPMD, and optimize the workflows when the package interfaces with LAMMPS and TensorFlow. | Session 9: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 126 | Scalable Frameworks for Reinforcement Learning for Control of Self-Assembling Materials and for Chemistry Design | Welch, Paul; Sweeney, Christine; Schram, Malachi; Ward, Logan | The ExaLearn Exascale Computing Project has developed scalable frameworks for reinforcement learning (RL) to create policies to control scientific processes such as the self-assembly of block copolymers and chemical design. | Session 9: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 127 | Exascale-ready neural network interatomic potentials with CabanaMD | Reeve, Sam; Desai, Saaketh; Belak, James | In the drive towards exascale computing, new hardware and software technologies are enabling more complex, accurate, and expensive models, but only with rethinking of algorithms, communication patterns, and data layouts. | Session 9: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 128 | DOE Software Center for Non-perturbative Studies of Functional Materials Under Non-equilibrium Conditions (NPNEQ) | Ogitsu, Tadashi; Andrade, Xavier; Correa, Alfredo; Tan, Liang; Prendergast, David; Pemmaraju, Sri Chaitanya Das; Lindenberg, Aaron | In this presentation, we will introduce the software center, NPNEQ, where the open-source real-time time-dependent density-functional-theory (RT-TDDFT) code is being developed. | Session 9: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 129 | Towards fast and accurate exascale density functional theory calculations using DFT-FE — a massively parallel real-space code using adaptive finite-element discretization | Das, Sambit; Motamarri, Phani; Gavini, Vikram | In this talk, we present a significant advance in the state-of-the-art for accurate DFT calculations -via- the development of DFT-FE, that has enabled fast, scalable and accurate large-scale DFT calculations on material systems with tens of thousands of electrons. | Session 9: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 130 | Massively-Parallel Real-Time TDDFT Simulations of Electronic Stopping in Solvated DNA under Proton Irradiation | Yost, Dillon; Yao, Yi; Shepard, Chris; Kanai, Yosuke | We discuss massively-parallel real-time, time-dependent density functional theory (RT-TDDFT) simulations for investigating electronic stopping in DNA solvated in water. | Session 9: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 131 | Spatiotemporal Mapping of Polymer Dynamics | Ma, Jihong; Carrillo, Jan-Michael; Sumpter, Bobby; Wang, Yangyang | In this talk, we demonstrate a novel approach to resolve the fine spatiotemporal features of entangled polymer dynamics, by leveraging the computational resources at the Oak Ridge Leadership Computing Facility. | Session 9: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 132 | Towards adaptive exascale workflows for simulating long timescales | Ossyra, John; Sedova, Ada; Smith, Jeremy | We present a highly scalable workflow software, AdaptiveMD, that implements a massively parallel adaptive-sampling algorithm to build a Markov-state model of long-timescale biomolecular kinetics. | Session 9: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 133 | Non-equilibrium laser annealing derived mesostructured silicon templated in mesoporous thin film network structures from block copolymer self-assembly | Yu, Fei; Zhang, Qi; Wiesner, Ulrich | Non-equilibrium laser annealing derived mesostructured silicon templated in mesoporous thin film network structures from block copolymer self-assembly | Session 10: Characterization of Non-Equilibrium or Exotic Structures of Polymers |
| 134 | Probing Block-Copolymer Self-Assembly Kinetics with In-Situ Spectroscopic Ellipsometry | Bilchak, Connor; Contreas, Guillermo; Govind, Shivajee; Maguire, Shawn; Composto, Russell; Fakhraai, Zahra | In this work, we develop and implement a novel characterization method to monitor the assembly of cylinder- and lamellar- forming block copolymers using spectroscopic ellipsometry, which tracks the optical anisotropy that results from microphase separation of the assembled domains. | Session 10: Characterization of Non-Equilibrium or Exotic Structures of Polymers |
| 135 | A fluorescence-based method for determining order-disorder transition temperatures in block copolymers | Wang, Muzhou; Qiang, Zhe; Li, Lingqiao; Torkelson, John | We present a technique for observing the order-disorder transition (ODT) in block copolymers through changes in the temperature-dependent behavior of an optically fluorescent probe. | Session 10: Characterization of Non-Equilibrium or Exotic Structures of Polymers |
| 136 | Evolution of disordered hyperuniformity in block copolymers thin films by homopolymer dilution | Gabinet, Uri; Lee, Changyeon; Osuji, Chinedum | Here, we explore the degree of structural order in BCP thin films and manipulation of such order, through the lens of disordered hyperuniformity. | Session 10: Characterization of Non-Equilibrium or Exotic Structures of Polymers |
| 137 | Fluctuation/Correlation Effects in Symmetric Diblock Copolymers: On the Disordered Phase | Wang, Yan; Zong, Jing; Yang, Delian; Wang, Qiang | We compare, without any parameter-fitting, the thermodynamic and structural properties of the disordered phase of symmetric diblock copolymers obtained from fast off lattice Monte Carlo (FOMC) simulations [ Q.Wang and Y.Yin, J.Chem.Phys.130,104903(2009)], reference interaction site model (RISM) and polymer reference interaction site model (PRISM) theories, and Gaussian-fluctuation theory for the same model system of discrete Gaussian chains interacting with soft, finite-range repulsion used in the dissipative particle dynamic simulations. | Session 10: Characterization of Non-Equilibrium or Exotic Structures of Polymers |
| 138 | Multiscale Modeling of Multicompartment Micelle Consisting of Block Copolymers | Mallard, Mackenzie; Lee, Seung Min; Jang, Seung Soon | In this work, we present a procedure for estimating the Flory-Huggins χ-parameter for use in atomistic and mesoscale molecular simulations for multicompartment micelle consisting of multiblock copolymers. | Session 10: Characterization of Non-Equilibrium or Exotic Structures of Polymers |
| 139 | Direct Observation of Block Copolymer Micelle Fragmentation in Ionic Liquids | Early, Julia; Yager, Kevin; Lodge, Timothy | In this work, the direct observation of fragmentation in 1,2-polybutadiene- block-poly(ethylene oxide) (PB-PEO) micelles in the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide was achieved using high-temperature liquid-phase transmission electron microscopy. | Session 10: Characterization of Non-Equilibrium or Exotic Structures of Polymers |
| 140 | The Effects of the Size of Crystal Domains to the Polymorphism of Close-Packed Micelles | Lee, Sangwoo; Chen, Liwen; Lee, Han Seung; Zhernenkov, Mikhail | In both transition processes, we found that the polytypes of close-packed block copolymer micelles are regulated by the size of crystal domains. | Session 10: Characterization of Non-Equilibrium or Exotic Structures of Polymers |
| 141 | Quasiperiodic Ordering of Minimally Hydrated Ionic Surfactant Micelles | Jayaraman, Ashish; Baez-Cotto, Carlos; Mann, Tyler; Mahanthappa, Mahesh | We report the formation of a well-ordered DDQC formed by oil-swollen aqueous dispersions of alkylphosphonate surfactants. | Session 10: Characterization of Non-Equilibrium or Exotic Structures of Polymers |
| 142 | Processing Path-Dependent Complex Micelle Packings of Hydrated Diblock Polymer Amphiphiles | Mahanthappa, Mahesh | In spite of the low molecular weight of the constituent amphiphile, we recently demonstrated that judicious thermal processing of an A15 LLC enables formation of a surprisingly long-lived, non-equilibrium state. | Session 10: Characterization of Non-Equilibrium or Exotic Structures of Polymers |
| 143 | Expanding spherical regions of block copolymers via designed chain architectures | Qiang, Yicheng; Li, Wei-hua | Herein, we propose a useful mechanism, and thus we design a series of dendron-like AB-type block copolymers. | Session 10: Characterization of Non-Equilibrium or Exotic Structures of Polymers |
| 144 | Exotic Phase Behaviors of Purposely Designed Dendron-Like Block Copolymers | Qiang, Yicheng; Li, Wei-hua | We observe many exotic phase behaviors in these phase diagrams, especially about the change of the stability regions of different spherical phases including the classical BCC phase and complex Frank-Kasper phases. To demonstrate how spherical regions change non-monotonically as τ, we construct a large set of phase diagrams for different τ values. | Session 10: Characterization of Non-Equilibrium or Exotic Structures of Polymers |
| 145 | Role of chain architecture and composition on dynamics and ionic solvation in polyether-based electrolytes | Bennington, Peter; Sharon, Daniel; Webb, Michael; Deng, Chuting; De Pablo, Juan; Nealey, Paul; Patel, Shrayesh | We have examined a number of polyether-based electrolytes in linear, block, graft, and blend configurations to explore how chemical and physical interactions between different components affects ionic conductivity. | Session 11: Charged and Ion-Containing Polymers |
| 146 | Self Diffusion Dynamics and Viscoelasticity of Fluoresently Labeled Polymerized Ionic Liquids | Zhao, Qiujie; Evans, Christopher | Self Diffusion Dynamics and Viscoelasticity of Fluoresently Labeled Polymerized Ionic Liquids | Session 11: Charged and Ion-Containing Polymers |
| 147 | First consideration of density scaling of the dynamic and thermodynamic properties in polymerized ionic liquid. | Musial, Malgorzata; Wojnarowska, Zaneta; Cheng, Shinian; Holt, Adam; Roland, Charles; Drockenmuller, Eric; Paluch, Marian | We find experimentally that density scaling of ionic conductivity does not work. | Session 11: Charged and Ion-Containing Polymers |
| 148 | Charging Neutral Polymer by Simple and Macro Ions in Solution | Ferreira, Manuela; Jing, Benxin; Zhu, Yingxi Elaine | We have examined the ion charging and resulting conformational structure of single PEO chains of varied molecular weight in water and mixed solvents by fluorescence correlation spectroscopy (FCS)-photon counting histogram (PCH) experiments. | Session 11: Charged and Ion-Containing Polymers |
| 149 | Addition of Zwitterions to Single-ion Conducting Ionomers | Mei, Wenwen; Rothenberger, August; Bostwick, Josh; Hickey, Robert; Colby, Ralph | Here, we studied a series of imidazolium-sulfonate zwitterions that are used as additives in single-ion conducting ionomers. | Session 11: Charged and Ion-Containing Polymers |
| 150 | Polymer Electrolytes Containing Solvate Ionic Liquid and Beyond | Watanabe, Masayoshi | Recently, we find that Li + hopping conduction, which cannot be explained by conventional Stokes law, emerges in certain highly concentrated molten solvate electrolytes. | Session 11: Charged and Ion-Containing Polymers |
| 151 | The Overlap Concentration in Strong Polyelectrolytes | Stevens, Mark; Bollinger, Jon; Grest, Gary; Rubinstein, Michael | We calculated the overlap concentration c * and find that c *scales as N -2.5. | Session 11: Charged and Ion-Containing Polymers |
| 152 | Salt Effect on Swelling of Polyelectrolyte Networks with Brush-like Strands | Jacobs, Michael; Wang, Zilu; Dobrynin, Andrey | We study effect of added salt, density of ionized groups and molecular architecture of the network strand on the swelling ability of networks with charged brush-like strands using a combination of the analytical calculations and coarse-grained molecular dynamics simulations. | Session 11: Charged and Ion-Containing Polymers |
| 153 | Electrostatic Effects on Charged Block Copolymer Melts | Liang, Yihao; Ma, Boran; Olvera De La Cruz, Monica | In this talk we implement the event-chain Monte Carlo (ECMC) algorithm to describe charged block copolymer melts. | Session 11: Charged and Ion-Containing Polymers |
| 154 | Transference Numbers of Aqueous Polyelectrolyte Solutions | Lytle, Tyler; Yethiraj, Arun | Our work uses molecular dynamics simulations of coarse-grained polymer models to elucidate how chain length, counterion size, and solution concentration affect the ion transference number in solution. | Session 11: Charged and Ion-Containing Polymers |
| 155 | Hydration Phenomena in Sulfonated Poly(arylene ether sulfone) Membranes | Wen, Chengyuan; Vondrasek, Britannia; Riffle, Judy; Lesko, Jack; Cheng, Shengfeng | Hydration Phenomena in Sulfonated Poly(arylene ether sulfone) Membranes | Session 11: Charged and Ion-Containing Polymers |
| 156 | Dynamics at Internal Interfaces in Ionizable Polymer Blends | Alger, Jayme; Senanayake, Manjula; Grest, Gary; Perahia, Dvora | We will compare blends of PS and PSS which can globally phase separate with diblock copolymers of PS and PSS which phase separate only locally. | Session 11: Charged and Ion-Containing Polymers |
| 157 | Spontaneous Appearance of Chiral Structures from Lyotropic Liquid Crystals in Confinement | Srinivasarao, Mohan; Nayani, Karthik; Chang, Rui; Fu, Jinxin; Park, Jung O | In this talk, I intend to discuss the appearance of chiral structures from a class of liquid crystals, the so-called lyotropic liquid crystals. | Session 12: Chirality in Polymers and Soft Matter: From Molecular to Hierarchical Scales |
| 158 | Threading the Spindle: A Geometric Study of Chiral Liquid Crystal Polymer Microparticles | Ansell, Helen; Kim, Dae Seok; Kamien, Randall; Katifori, Eleni; Lopez-Leon, Teresa | In this study we investigate the swelling behavior of chiral twisted spindle-shaped polymer microparticles, which are formed due to the anisotropic contraction of spherical bipolar polymer liquid crystalline microparticles during deswelling. | Session 12: Chirality in Polymers and Soft Matter: From Molecular to Hierarchical Scales |
| 159 | Chiral nematic liquid crystals in cylinders: Layering transition and conservation of layer structure | Eun, Jonghee; Kim, Sung-Jo; Jeong, Joonwoo | Chiral nematic liquid crystals in cylinders: Layering transition and conservation of layer structure | Session 12: Chirality in Polymers and Soft Matter: From Molecular to Hierarchical Scales |
| 160 | Truth about the origin of twist – a circular argument | Matsumoto, Elisabetta; Dastan, Alireza; Cleaver, Doug | We examine emergent twist by applying both simulation and molecular theory to chromonic amphiphiles. | Session 12: Chirality in Polymers and Soft Matter: From Molecular to Hierarchical Scales |
| 161 | Thermoresponsive Colloidal Chains Collapse to Form Helices | Biswas, Bipul; Fayis, KP; Bhat, Suresh; Kumaraswamy, Guruswamy | Here, we demonstrate that these chains exhibit thermally-induced reversible transitions. | Session 12: Chirality in Polymers and Soft Matter: From Molecular to Hierarchical Scales |
| 162 | Skyrmion formation and organization on a shell | Palacio-Betancur, Viviana; Durey, Guillaume; Cohen, Alexander; Sadati, Monirosadat; López León, Teresa; Hernandez-Ortiz, Juan; De Pablo, Juan | Beyond confinement in a channel, here, we consider the effect of curvature by confining a ChLC in spherical shells. | Session 12: Chirality in Polymers and Soft Matter: From Molecular to Hierarchical Scales |
| 163 | Peculiar Phase Morphologies from Twisting of Self-Assembled Ribbons in Chiral Block Copolymers | Yang, Kai-Chieh; Ho, Rong-Ming | Peculiar Phase Morphologies from Twisting of Self-Assembled Ribbons in Chiral Block Copolymers | Session 12: Chirality in Polymers and Soft Matter: From Molecular to Hierarchical Scales |
| 164 | Folding of chiral colloidal membranes | Sharma, Prerna; Saikia, Lachit; Khanra, Ayantika; Dogic, Zvonimir | Folding of chiral colloidal membranes | Session 12: Chirality in Polymers and Soft Matter: From Molecular to Hierarchical Scales |
| 165 | Self-assembly of chiral networks in achiral block copolymer systems using coarse-grained simulations | Buchanan, Natalie; Browka, Krysia; Ketcham, Lianna; Le, Hillary; Padmanabhan, Poornima | In this talk, we investigate the self-assembly of model achiral block copolymers into alternating gyroid morphologies using coarse-grained molecular simulation. | Session 12: Chirality in Polymers and Soft Matter: From Molecular to Hierarchical Scales |
| 166 | Amino Acids as RNA-Folding Chaperones: Single Molecule Experiments Reveal Chiral Sensitivity | Nicholson, David; Nesbitt, David | The kinetic and thermodynamic features of this chiral interaction are presented, and with the help of all-atom molecular dynamics simulations, we propose a mechanistic interpretation of these results based on nonspecific arginine-RNA interactions. | Session 12: Chirality in Polymers and Soft Matter: From Molecular to Hierarchical Scales |
| 167 | Insensitivity of Sterically-Defined Helical Chain Conformation to Solvent Quality in Dilute Solution | Yu, Beihang; Danielsen, Scott; Yang, Kai-Chieh; Ho, Rong-Ming; Walker, Lynn; Segalman, Rachel | Insensitivity of Sterically-Defined Helical Chain Conformation to Solvent Quality in Dilute Solution | Session 12: Chirality in Polymers and Soft Matter: From Molecular to Hierarchical Scales |
| 168 | Coherent Nonlinear Optical Microscopy with Mid-infrared Radiation | Knez, Dave; Prince, Richard; Hanninen, Adam; Potma, Eric | We will discuss several coherent nonlinear optical approaches that enable rapid laser-scanning microscopy in the MIR with high, three-dimensional resolution. | Session 13: Coherent Nonlinear Optical Microscopy |
| 169 | Multidimensional spectroscopy on the microscale: Development of a multimodal imaging system incorporating 2D white-light spectroscopy, broadband transient absorption, and atomic force microscopy. | Jones, Andrew; Kearns, Nicholas; Bohlmann Kunz, Miriam; Flach, Jessica; Zanni, Martin | We present a combined coherent multidimensional spectroscopy and microscopy system using visible white-light supercontinuum pulses as a broadband light source. | Session 13: Coherent Nonlinear Optical Microscopy |
| 170 | Image Formation in Coherent Nonlinear Optical Microscopy | Ramunno, Lora | I will discuss the origin of these strage effects, and review our work and others in this area over the last several years. | Session 13: Coherent Nonlinear Optical Microscopy |
| 171 | Strong-field-driven dynamics and high-harmonic generation in interacting 1D systems | Sols, Fernando; de Vega, Sandra; Cox, Joel; de Abajo, Javier Garcia | We explore the role of electronic band structure and Coulomb interactions in solid-state HHG by studying the optical response of linear atomic chains and carbon nanotubes to intense ultrashort pulses. | Session 13: Coherent Nonlinear Optical Microscopy |
| 172 | Broadband Coherent Anti-Stokes Raman Scattering (BCARS) MicroSpectroscopy | Camp, Charles | In this seminar, I will present an introduction to BCARS microscopy from a theoretical and practical perspective. | Session 13: Coherent Nonlinear Optical Microscopy |
| 173 | Studying the photodynamics of FRET paired fluorescent molecules near gold nanogratings | Steele, Jennifer; Ramnarace, Chae; Farner, WIlliam | In this talk, ongoing work on the optimizing the increase in efficiencies will be discussed. | Session 13: Coherent Nonlinear Optical Microscopy |
| 174 | Geophotonics: Multimodal Nonlinear Optical Microscopy in Geology | Pegoraro, Adrian | Nonetheless, we show that these techniques, such as second harmonic generation, coherent Raman microscopy, and pump-probe microscopy, provide complementary contrast mechanisms for a host of geological systems. | Session 13: Coherent Nonlinear Optical Microscopy |
| 175 | Nonlinear Pump-Probe Microscopy Improves Early Detection of Metastatic Melanoma | Warren, Warren; Grass, David; Fischer, Martin; jia, xiaomeng | In this talk we focus on our efforts of translating pump-probe microscopy into clinics and our current status on detection of metastatic disease of melanoma. | Session 13: Coherent Nonlinear Optical Microscopy |
| 176 | Visualizing molecular structure and function in soft matter using coherent Raman imaging | Parekh, Sapun | In this talk, I will present an overview of our recent work using nonlinear vibrational spectroscopic imaging to reveal unique structural-function relationships in polymeric soft matter systems. | Session 13: Coherent Nonlinear Optical Microscopy |
| 177 | Correlating Multiphoton-Absorption-Induced Luminescence (MAIL) with Morphology in Noble-Metal Nanostructures | Grafov, Anna; Lin, Xiaoying; Dawood, Farah; Fourkas, John | We examine how the morphologies of noble-metal nanostructures correlate with their MAIL signals. | Session 13: Coherent Nonlinear Optical Microscopy |
| 178 | Stimulated Raman scattering spectroscopic optical coherence tomography | Robles, Francisco | Here we will present a theoretical framework for SRS-SOCT, discuss its advantages and limitations, and show experimental results from excised tissues. | Session 13: Coherent Nonlinear Optical Microscopy |
| 179 | Spectroscopic Fourier-Transform Coherent Raman Microscopy | Cicerone, Marcus; Audier, Xavier; Chen, Wei-Wen; Sharon-Frilling, Ronit | I will briefly introduce spectroscopic CRI, specifically broadband coherent anti-Stokes Raman scattering (BCARS) , discussing key features required to make these methods practical, current impedements to improvements in speed and sensitivity, and new approachs we are taking to overcome these impedements. | Session 13: Coherent Nonlinear Optical Microscopy |
| 180 | Ion Transport Mechanisms in Ionomers | Frischknecht, Amalie; Thurston, Bryce; Bollinger, Jonathan; Stevens, Mark; Paren, Benjamin; Winey, Karen | I will describe the ionic aggregate and ion dynamics in atomistic molecular dynamics (MD) simulations of precise polyethylene-based ionomers. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 181 | Confined polyelectrolyte solution driven by an external electric field | Bagchi, Debarshee; Olvera De La Cruz, Monica | We study the dependence of the transport features on the diameter of the confinement, the presence of polarization effects, and on multivalent salts. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 182 | Ion Correlations and Transference Number in Model Polymer Electrolytes: Effects of Ion Size and Dielectric Strength | Shen, Kuan-Hsuan; Hall, Lisa | By understanding the impact of ion size, polarizability, and polymer dielectric strength on ion correlations, diffusion, and transference number, we aim to help guide design of future materials with improved conduction. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 183 | Influence of Water Content and Morphology on Proton Transport in Biocompatible Conductive Polymer Membranes | Bazargan, Gloria; Fischer, Sean; Gunlycke, Daniel | Influence of Water Content and Morphology on Proton Transport in Biocompatible Conductive Polymer Membranes | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 184 | Effects of Homopolymer Additives on Conductivity of Salt-Doped Block Copolymers from Molecular Dynamics Simulations | Fan, Mengdi; Hall, Lisa | To understand this effect and guide further study, we employ coarse-grained molecular dynamics (MD) simulations. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 185 | Can solvation free energy rationalize the phase behavior of ion-doped copolymers? | Qin, Jian; Hou, Kevin; Loo, Whitney; Balsara, Nitash | Previous experimental studies have established the pronounced effects of salt-doping on the morphological behavior of copolymers. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 186 | Densely Grafted Polyelectrolyte Brushes Trigger “Water-in-Salt” like Scenarios and Ultraconfinement Effect | Sachar, Harnoor; Pial, Turash; Desai, Parth Rakesh; Etha, Sai Ankit; Wang, Yanbin; Chung, Peter; Das, Siddhartha | We observe a most remarkable ultraconfinement effect created by the brushes, quantified by orders of magnitude reduction in the mean squared displacement (MSD) of counterions and water molecules. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 187 | Ion Transport in Pendant and Backbone Polymerized Ionic Liquids | Matsumoto, Atsushi; Kuray, Preeya; Noda, Takeru; Iacob, Ciprian; Inoue, Tadashi; Hickner, Michael; Runt, James | Here, we examined the ion transport, morphology, and dynamics of imidazolium-based pendant and backbone PILs with TFSI, CPFSI, and NfO counter-anions. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 188 | Tailoring Ion Transport Properties of Block Copolymer Electrolytes with End-functionalized Homopolymer Addition | KIM, JIHOON; Park, Moon Jeong | In this study, we report a new means of controlling PEO crystallinity of block copolymers by blending end-group functionalized PEO homopolymers. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 189 | Mechanisms of Ion Transport in Polymeric Ionic Liquids | Ganesan, Venkatraghavan | In this talk, I discuss some recent developments in the context of PILs trelating to the issue of ion transport in such materials.We focus on the mechanisms of ion transport in such materials, the influence of counterions, and whether such materials do live upto the promise of hgh transference numbers. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 190 | Quantifying Intrinsic Interfacial Transport Properties in Block Copolymer Electrolytes | Bennington, Peter; Sharon, Daniel; Webb, Michael; De Pablo, Juan; Nealey, Paul; Patel, Shrayesh | Here, we present a new platform to probe defect-free single grains of any block copolymer electrolyte. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 191 | Multifunctional polymer electrolyte networks for energy harvesting and storage | Albehaijan, Hamad; Kyu, Thein | Multifunctional polymer electrolyte networks for energy harvesting and storage | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 192 | Low-Voltage Reversible Electro-Adhesion of Ionoelastomer Junctions | Kim, Hyeong Jun; Paguin, Lindsay; Barney, Christopher; Suo, Zhigang; Crosby, Alfred; Hayward, Ryan | Here, we investigate how the voltage drop across the IDL can be modulated to reversibly control the adhesion between two ionoelastomers. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 193 | Ion Confinement in Self-Assembled Precisely Segmented Polyolefin Ionomers | Winey, Karen; Yan, Lu; Park, Jinseok; Mecking, Stefan | We report a series of precisely-segmented polyethylene-like ionomers containing sulfonate groups (PES) with Li+, Na+, Cs+, or NBu4+ counterions synthesized from step-growth polymerization. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 194 | Unraveling how nanoconfinement and phase-separation affect the transport properties of ionomer membranes | Zhang, Rui; Chen, Ying; Troya, Diego; Madsen, Louis | This talk will focus on the nano-scale structure-transport relations of ionomer membranes. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 195 | Polymeric Ionic Liquid-Ligand Gels Exhibiting Transient Gel Behavior and Multivalent Ion Conductivity | Jones, Seamus; Michenfelder-Schauser, Nicole; Fredrickson, Glenn; Segalman, Rachel | Polymeric Ionic Liquid-Ligand Gels Exhibiting Transient Gel Behavior and Multivalent Ion Conductivity | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 196 | Hydroxide conducting block copolymers | Elabd, Yossef | In this work, an overview of hydroxide ion transport (a property that is proportional to fuel cell performance) in block copolymers will be presented and the subsequent impact of block copolymer morphology on ion transport (conductivity), where the careful design of block copolymer chemistry and chain architecture can accelerate hydroxide ion transport and subsequently alkaline fuel cell performance. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 197 | Simulation of Ion Transport through Percolated Aggregates in Precise Sulfophenylated Polyethylene Ionomers | Thurston, Bryce; Stevens, Mark; Paren, Benjamin; Winey, Karen; Frischknecht, Amalie | In order to gain greater understanding at the microscopic level, we perform fully atomistic molecular simulations to probe the assembled ionic aggregates of sulfophenylated polyethylene ionomers with a spacing of five carbon atoms between pendant groups (p5PhS), neutralized with a series of cations (Li, Na, and Cs). | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 198 | Mechanisms of Ion Transport in Block Copolymeric Polymerized Ionic Liquids | Zhang, Zidan; Krajniak, Jakub; Keith, Jordan; Ganesan, Venkatraghavan | We present the results of a multiscale simulation framework investigating the ion transport mechanisms in multicomponent polymerized ionic liquids. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 199 | Composition fluctuation in weakly heterogeneous dielectric medium containing ions | Kong, Xian; Hou, Kevin; Qin, Jian | We present an analysis of the composition fluctuation that couples, through the heterogeneous dielectric profile, to the ionic solvation in the weakly heterogeneous regime. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 200 | Permeation and copermeation behavior of methanol and acetate in cation exchange membranes | Kim, Jung Min; Beckingham, Bryan | We utilize in situ ATR FTIR spectroscopy to quantify the multicomponent transport of molecules and polyatomic ions through ion exchange membranes. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 201 | Percolated ionic aggregates in precise sulfophenylated polyethylene ionomers: Morphology and ion transport | Paren, Benjamin; Thurston, Bryce; Kennemur, Justin; Stevens, Mark; Frischknecht, Amalie; Winey, Karen | We present a set of precise single-ion conducting ionomers that demonstrate decoupled transport of metal cations within self-assembled percolated aggregates in glassy polymer matrices. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 202 | Investigation of monomer segment distributions, chain conformations, and lithium salt solvation in self-assembled, tapered block polymer electrolytes | Ketkar, Priyanka; Shen, Kuan-Hsuan; Hall, Lisa; Epps, Thomas | In this work, we studied the microscopic characteristics of TBPs that impart these enhanced properties. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 203 | Model single ion conducting polymer networks for understanding the impact of ion content, crosslink density, and side chain length on Li transport | Evans, Christopher; Shen, Chengtian | Model single ion conducting polymer networks for understanding the impact of ion content, crosslink density, and side chain length on Li transport | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 204 | Salt-tethered nanoparticles in solvent: A potential high conductivity, high lithium transference number electrolyte system | Kadulkar, Sanket; Milliron, Delia; Truskett, Thomas; Ganesan, Venkatraghavan | In this work, using computer simulations, we model a relatively new class of electrolyte system, reported in a recent work [ Chem. | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 205 | Cluster Cohesion Effects on Segmental Dynamics in Ionic Polymer Solutions: Molecular Dynamics Simulation Studies | Kosgallana, Chathurika; Wijesinghe, Sidath; Senanayake, Manjula; Kamkanam Mohottalalage, Supun Samindra; Zolnierczuk, Piotr; Grest, Gary; Perahia, Dvora | Cluster Cohesion Effects on Segmental Dynamics in Ionic Polymer Solutions: Molecular Dynamics Simulation Studies | Session 14: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 206 | The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory | Perdew, John | The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory | Session 15: DFT and Beyond |
| 207 | Assessment of DFAs in predicting the magnetization of transition metal solids | Vela, Alberto; Botello Mancilla, Karla; Albavera Mata, Angel; Trickey, Samuel; Gazquez, Jose | [1-4] Here we present and discuss the performance of a variety of generalized and meta-generalized gradient approximations, including our recently proposed locally parameterized GGAs, on the magnetic properties of a set composed of 3d, 4dand 5dmetals, a total of 29 solids. | Session 15: DFT and Beyond |
| 208 | The Importance of Smoothness with Exact Constraints in Functional Design | Furness, James; Kaplan, Aaron; Perdew, John; Sun, Jianwei | We explore how constraint restoration affects accuracy and efficiency in simple systems for which exact constraints are important. | Session 15: DFT and Beyond |
| 209 | Analysis of over-magnetization of elemental transition metal solids from the SCAN and three related density functionals. | Mejia-Rodriguez, Daniel; Trickey, Sam | We discuss what properties of the SCAN, revSCAN and rSCAN functional forms are responsible for such errors, and why the SCAN-L functional does much better in this respect [2]. | Session 15: DFT and Beyond |
| 210 | Failure of the SCAN functional for itinerant magnets and the reasons | Singh, David; Fu, Yuhao | We report that SCAN is closer in behavior to functionals that yield localized behavior, such as hybrid functionals, than other semilocal functionals that are tested. | Session 15: DFT and Beyond |
| 211 | Assessment of SCAN and regularized SCAN functional with and without self-interaction correction | Salcedo, Alan; Yamamoto, Yoh; Baruah, Tunna; Zope, Rajendra | We have implemented rSCAN functional in our Fermi-Lowdin Self-Interaction Correction code and performed assessment of rSCAN for various molecular properties using standard datasets. | Session 15: DFT and Beyond |
| 212 | Systematizing Approximate Density Functional Design | Kaplan, Aaron; Furness, James; Sun, Jianwei; Perdew, John | In this talk, I’ll discuss the need to further systematize the construction of approximate density functionals. | Session 15: DFT and Beyond |
| 213 | Evaluating exchange correlation performance on structural prediction from GGA to metaGGA | Tavadze, Pedram; Verstraete, Matthieu; Romero, Aldo | In this work we analyze the effect on the internal degrees of freedom of more than 1500 structures, both metallic and semiconductor materials from completely local functionals as LDA up to meta-GGAs using the recently introduced SCAN. | Session 15: DFT and Beyond |
| 214 | Single Hamiltonian for self-interaction corrected DFT with Fermi-Lowdin orbitals | Baruah, Tunna; Pederson, Mark | We show that within the Fermi-Lowdin orbital based self-interaction correction scheme it is also possible to derive a single Kohn-Sham multiplicative Hamiltonian for all orbitals which decreases the computational complexity. | Session 15: DFT and Beyond |
| 215 | Self-interaction correction and dielectric properties of molecules | Withanage, Kushantha; Johnson, Alexander; Peralta, Juan; Yamamoto, Yoh; Zope, Rajendra; Baruah, Tunna; Jackson, Koblar | In this talk, we examine this overcorrection and discuss simple approaches to overcome it. | Session 15: DFT and Beyond |
| 216 | Fermi-Löwdin self-interaction correction for ground and excited states | Adhikari, Santosh; Zope, Rajendra; Diaz, Carlos; Ruzsinszky, Adrienn | Fermi-Löwdin self-interaction correction for ground and excited states | Session 15: DFT and Beyond |
| 217 | Assisting the performance of self-interaction-corrected SCAN meta-GGA functional using an orbital scaling approach | Yamamoto, Yoh; Zope, Rajendra; Baruah, Tunna | We implemented the orbital scaling approach of Vydrov et al.[1] that scales down orbital wise PZSIC in the FLOSIC code and use it with SCAN functional to assess its performance for a wide range of properties such as total energies, ionization potentials, and electron affinities for atoms, and atomization energies, dissociation and reaction energies, and reaction barrier heights of molecules. | Session 15: DFT and Beyond |
| 218 | On the Constrained Search-Coordinate Scaling Formulations in DFT | Levy, Mel | On the Constrained Search-Coordinate Scaling Formulations in DFT | Session 15: DFT and Beyond |
| 219 | Essential difference between the machine learning and artificial Kohn-Sham potentials | Nagai, Ryo; Burke, Kieron; Akashi, Ryosuke; Sugino, Osamu | The Kohn-Sham density functional theory is widely used to predict physical or chemical properties of various materials with its practical accuracy and computational cost. | Session 15: DFT and Beyond |
| 220 | Machine learning accurate exchange and correlation functionals of the electronic density | Dick, Sebastian; Fernandez Serra, Marivi | Here we propose a framework to create highly accurate density functionals by using supervised machine learning, termed NeuralXC. | Session 15: DFT and Beyond |
| 221 | Constrained Machine Learning de-orbitalization of meta-GGA exchange-correlation functionals | Pokharel, Kanun; Furness, James; Sun, Jianwei | We exploit this relationship using machine learning combined with exact constraints to explore how neural-network models can de-orbitalize functionals and model fundamental components of Kohn-Sham density functional theory. | Session 15: DFT and Beyond |
| 222 | Semiclassical Approximation to Sums of Eigenvalues with Application to DFT | Okun, Pavel; Burke, Kieron | I present a new mathematical framework developed by Kieron Burke and Michael V. Berry for estimating the sum of the lowest N eigenenergies of a one-dimensional potential. | Session 15: DFT and Beyond |
| 223 | Progress in the Development of Advanced Temperature-Dependent Free-Energy Density Functionals Beyond the Generalized Gradient Approximation | Mihaylov, Deyan; McLellan, Brenda; Karasiev, Valentin; Hu, Suxing | Here, we present recent progress in going beyond the GGA by developing finite-T extensions to the PBE0 and SCAN-L (the de-orbitalized version of SCAN) XC functionals. | Session 15: DFT and Beyond |
| 224 | Symmetry-Breaking Polymorphous Descriptions for Correlated Materials without Interelectronic U | Zhang, Yubo; Furness, James; Zhang, Ruiqi; Wang, Zhi; Zunger, Alex; Sun, Jianwei | We rationalize how density functional theory (DFT) in the polymorphous representation achieves band gap opening in correlated materials through a separate mechanism to the Mott-Hubbard approach. | Session 15: DFT and Beyond |
| 225 | A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction | Zope, Rajendra; Yamamoto, Yoh; Diaz, Carlos; Baruah, Tunna; Peralta, Juan; Jackson, Koblar; Santra, Biswajit; Perdew, John | Here we propose a modification to PZSIC that uses an iso-orbital indicator to identify regions where local SI corrections should be applied. | Session 15: DFT and Beyond |
| 226 | Kohn-Sham effective potentials from FLOSIC using Ryabinkin-Kohut-Staroverov method | Diaz, Carlos; Basurto, Luis; Zope, Rajendra | We adapt and implement the Ryabinkin-Kohut-Staroverov method to obtain effective local potentials from the self-interaction corrected Fermi-Lowdin orbitals and density in the FLOSIC code. | Session 15: DFT and Beyond |
| 227 | Performance of scaled self-interaction correction to semilocal functionals | Bhattarai, Puskar; Shahi, Chandra; Wagle, Kamal; Santra, Biswajit; Perdew, John | Here, we apply a scaled PZ SIC to LSDA, PBE, and SCAN and calculated different properties such as electron affinity, ionization potential, barrier height, atomization energy, and bond length of some representative test sets. | Session 15: DFT and Beyond |
| 228 | The Connector Theory Approach: Principles and Development of New Density Functionals | Reining, Lucia; Aouina, Ayoub; Vanzini, Marco; Panholzer, Martin; Wetherell, Jack; Gatti, Matteo | In this talk we will show how model results can be used in an in principle exact way, called “Connector Theory”, in order to describe observables and systems of interest. | Session 15: DFT and Beyond |
| 229 | Nonadiabatic electron dynamics in time-dependent density-functional theory at the cost of adiabatic local density approximation. | Gulevich, Dmitry; Zhumagulov, Yaroslav; Vagov, Alexei; Tokatly, Ilya; Perebeinos, Vasili | We propose a computationally efficient approach to nonadiabatic electron dynamics in time-dependent density functional theory (TDDFT) based on a representation of the frequency-dependent exchange correlation kernel as a response of a set of damped oscillators. | Session 15: DFT and Beyond |
| 230 | Imitating beyond-DFT calculations via external on-site potentials | Kumar, Nitin; Lany, Stephan | In this direction, we aim to reproduce the beyond-DFT level by using angular-momentum and energy-dependent external on-site potentials. | Session 15: DFT and Beyond |
| 231 | First Principles Derivation of the Effect of Geometric Noise on Distributions of Electronic Properties using the Effective Stochastic Kohn-Sham Potential Method | Scher, Jeremy; Chakraborty, Arindam | In this work, we present a new approach called the effective stochastic Kohn-Sham potential (ESKS) method to address this challenge. | Session 15: DFT and Beyond |
| 232 | Towards Spectroscopic Accuracy for In-Silico Materials Design | Sedova, Ada; Pandey, Anup; Ramirez-Cuesta, Anibal | We present a new approach for enabling highly accurate prediction of non-equilibrium behavior of large supramolecular organic systems for in-silico design of novel functional materials. | Session 15: DFT and Beyond |
| 233 | Understanding the interplay between hole localization and reactivity in photoionized water clusters using real-time Time-Dependent Density Functional Theory | Sharma, Vidushi; Fernandez Serra, Marivi | In this work, we examine the scope of rt-TDDFT-based methods for analyzing ultrafast processes in photoexcited systems. | Session 15: DFT and Beyond |
| 234 | Approaches for Non-Adiabatic Functional Approximations in TDDFT | Lacombe, Lionel; Maitra, Neepa | We discuss different approaches to develop functionals that build in memory into new non-adiabatic exchange-correlation functionals. | Session 15: DFT and Beyond |
| 235 | Plasmon dispersion and the role of the exact constraints on exchange-correlation kernels within time-dependent density functional theory | Ruzsinszky, Adrienn; Neupane, Bimal; Ruan, Shiqi; Adhikari, Santosh; Neupane, Santosh; Nepal, Niraj | Our current work for the jellium model introduces recent model exchange-only and exchange-correlation kernels and discusses the relevance of some exact constraints [2,3] in the construction of the kernel. | Session 15: DFT and Beyond |
| 236 | Nonlocal energy optimized (NEO) kernel for the formation energies of alloys and surface energies of metals | Neupane, Bimal; Nepal, Niraj; Adhikari, Santosh; Ruzsinszky, Adrienn | In this work, we are using the nonlocal energy-optimized (NEO) exchange-only kernel [1,2] to assess the formation energies of some intermetallic alloys and surface energies of some metals. | Session 15: DFT and Beyond |
| 237 | Predicting the accurate structural and energetic properties of copper-gold alloys using random phase approximation | Nepal, Niraj; Adhikari, Santosh; Bates, Jefferson; Ruzsinszky, Adrienn | The inclusion of thermal correction or the long-range dispersion provides a negligible contribution to the formation energies estimated with semilocal density functional theory. | Session 15: DFT and Beyond |
| 238 | Non-Adiabatic Quantum Molecular Dynamics Investigation of Hot Carrier Dynamics in Dielectric Polymers under High Electric Fields. | Linker, Thomas; Tiwari, Subodh; Kumazoe, Hiroyuki; Fukushima, Shogo; Kalia, Rajiv; Nakano, Aiichiro; Ramprasad, Ramamurthy; Shimojo, Fuyuki; Vashishta, Priya | In this work we have ported NAQMD to study excited hot charge carriers involved in dielectric break down of organic polymers under high electric fields. | Session 15: DFT and Beyond |
| 239 | Nonadiabatic Electron Nuclear Dynamics in TDDFT with Variational Quantum Nuclei | Lively, Kevin; Albareda, Guillermo; Kelly, Aaron; Sato, Shunsuke; Rubio, Angel | In this talk we develop a trajectory based variational ansatz which treats the electronic system at the level of time-dependent density functional theory, while simultaneously incorporating a nonadiabatic quantum mechanical description of the nuclei. | Session 15: DFT and Beyond |
| 240 | Long-Range Correlations in Density Functional Theory | Gould, Tim | This talk will discuss the origins of key types of long-range correlations in density functional theory, and consider physical, chemical and mathematical perspectives on the problem. | Session 15: DFT and Beyond |
| 241 | Embedding tools to improve density functionals. | Wasserman, Adam | We use density embedding theory to examine the behavior of the non-additive contribution to the XC energy and to propose physically-motivated approximations for this contribution as atoms dissociate. | Session 15: DFT and Beyond |
| 242 | Kohn-Sham accuracy at a fraction of the cost: Nonlocal subsystem DFT and orbital-free DFT | Pavanello, Michele | In this presentation, we employ latest-generation nonlocal KEDF 1,2 in subsystem DFT 3 and orbital-free DFT 4 simulations. | Session 15: DFT and Beyond |
| 243 | Absolutely Localized Multi-reference DFT Embedding | Graham, Daniel; Wen, Xuelan; Chulhai, Dhabih; Goodpaster, Jason | Quantum embedding methods provide a strategy for performing localized highly accurate calculations on chemical systems while not incurring high cost computational scaling. | Session 15: DFT and Beyond |
| 244 | Towards an orbital-free kinetic energy density functional for molecular systems | Akin-Ojo, Omololu | Towards an orbital-free kinetic energy density functional for molecular systems | Session 15: DFT and Beyond |
| 245 | Analytic inversion procedure for the exact non-additive kinetic potential functional Vnad | Banafsheh, Mojdeh; Kronik, Leeor; Gould, Tim; Strubbe, David; Wesolowski, Tomasz | We report here an inversion procedure to generate reference V nad for weakly overlapping ρ A and ρ B. To obtain the exact V nad we used an analytical inversion procedure that we proposed (M. Banafsheh, T.A. Wesolowski, Int. | Session 15: DFT and Beyond |
| 246 | Bond energies of molecules using optimal transport theory for the strictly-correlated-electron (SCE) limit of Density-Functional-Theory | Deshmukh, Kshiteej; Dayal, Kaushik | We incorporate the Kantorovich solution within the KS-DFT framework and solve it using the finite element method. | Session 15: DFT and Beyond |
| 247 | How accurate can a metaGGA+vdW functional be simultaneously for chemisorption and physisorption of molecular adsorption on transition metal surfaces? | Kothakonda, Manish; Zhang, Ruiqi; Ning, Jinliang; Furness, James; Sun, Jianwei | In this work, we combine the semi-local meta-GGA made simple (MGGA_MS) functional with the rvv10 vdW correction [1-3]. | Session 15: DFT and Beyond |
| 248 | Asymptotic behavior of the exchange-correlation energy density and the Kohn-Sham potential in density functional theory: exact results and strategy for approximations | Kraisler, Eli | In this talk I focus on two such exact properties: the asymptotic behavior of the xc energy density per particle, e xc[ n]( r), and the asymptotic behavior of the Kohn-Sham potential, v xc[ n]( r), in finite many-electron systems. | Session 15: DFT and Beyond |
| 249 | Methods of corrections to to GEA approximations of the Pauli potential | Redd, Jeremy; Cancio, Antonio | We propose a smooth non-analytic stitching function to correct the error in the near nuclear region for Pauli potential GEAs, and explore the outer core. | Session 15: DFT and Beyond |
| 250 | Practical Density Functional Theory Beyond the Zero-Sum Limit: M11plus | Verma, Pragya; Janesko, Benjamin; Wang, Ying; He, Xiao; Scalmani, Giovanni; Frisch, Michael; Truhlar, Donald | This model effectively uses like-spin exchange to model opposite-spin correlation, producing a "zero-sum" tradeoff in performance for some classes of problems, including bond energies vs. barrier heights or valence vs. Rydberg excitations. | Session 15: DFT and Beyond |
| 251 | Numerical analysis of thermodynamic limit extrapolation power-laws in the uniform electron gas using connectivity-twist-averaged coupled cluster doubles theory | Mihm, Tina; Yang, Bingdi; Weiler, Laura; McIsaac, Alexandra; Grueneis, Andreas; Ramadugu, Sai; Shepherd, James | We recently developed a coupled-cluster theory method in the uniform electron gas (UEG) for improving twist averaging in solids [1]. | Session 15: DFT and Beyond |
| 252 | Structural effects on excitonic interactions in functional materials from first principles | Refaely-Abramson, Sivan | In this talk, I will describe a computational assessment of the relation between excitonic phenomena and material structure and design, using many-body perturbation theory within the GW and Bethe-Salpeter equation (GW-BSE) approach. | Session 15: DFT and Beyond |
| 253 | The Accuracy of a Tuned Screened Range-Separated Hybrid DFT for Describing Electronic and Optical Properties of Defective Semiconductors | Lewis, Kirk; Ramasubramaniam, Ashwin; Sharifzadeh, Sahar | In particular, tuned and screened range-separated hybrid (SRSH) hybrid methods have been shown to provide MBPT accuracy at the cost of hybrid DFT for many materials. | Session 15: DFT and Beyond |
| 254 | UNDERSTANDING EXCITONS IN STACKED PERYLENE DIIMIDE DERIVATIVES | Mukazhanova, Aliya; Trerayapiwat, Kasidet Jing; Sharifzadeh, Sahar | Here, we investigate the optical properties of recently synthesized stacked perylene diimide derivatives via time-dependent density functional theory with a Franck-Condon Herzberg-Teller approximation of vibronic effects, validating our approach by comparison to measurement. | Session 15: DFT and Beyond |
| 255 | First-principles investigations of structure and vibrations of c(4×2) PF3 on Cu(001) | Karimitari, Nima; Lewis, Steven | We will present detailed calculational evidence, including phonon density of states and projected density of states to support the rich structural and vibrational behavior that this system affords. | Session 15: DFT and Beyond |
| 256 | First-principles simulations of photocatalytic systems for hydrogen production | Lemay, Samuel; Antonius, Gabriel | In the present work, we focus on Co(bpy)2 and Co(bpym)2 where (bpy) is a bipyridine ligand and (bpym) is a bipyridine mimic. | Session 15: DFT and Beyond |
| 257 | The Dirac equation and its implications for density functional theory-based calculations of materials containing heavy elements | Rehn, Daniel; Wills, John; Mattsson, Ann | Working towards that goal, we have developed a code, called dirac-fp, that solves the Dirac-Kohn-Sham equations under the assumption of a vanishing orbital current. | Session 15: DFT and Beyond |
| 258 | Effect of functional -NH2 groups on sensitization of 3,6-diaminocarbazole towards Picric Acid | Kumar, Vishal; Satapathi, Soumitra | In this paper we demonstrate an opto-chemical sensor for explosive detection by using a carbazole derivative, namely 3,6-diaminocarbazole (DAC) (Φ f=49%), was synthesized through controlled nitration of the carbazole (Φ f=42%) with fuming nitric acid. | Session 15: DFT and Beyond |
| 259 | Charge Transport Properties of Biomolecules | Aggarwal, Abhishek; BAG, SAIENTAN; Venkatramani, Ravindra; Jain, Manish; Maiti, Prabal | Using the dsRNA morphology from MD simulations, we use a multiscale method involving ab initio DFT calculations and Kinetic Monte Carlo (KMC) simulations to estimate the conductance of dsRNA and find that the conformational changes drastically affect its conductance. | Session 15: DFT and Beyond |
| 260 | Cyanide Bridged Platinum-Iron Complexes as Cisplatin Prodrug Systems: Design and Computational Study | Kaspi-Kaneti, Ariela; Bhandari, Srijana; Dunietz, Barry | We present design principles of cyanide bridged Platinum-Iron complexes as novel Platinum(IV) anti-cancer prodrugs that bear the potential of high selectivity towards cancerous cells. | Session 15: DFT and Beyond |
| 261 | Detection of DNA nucleotides with Nanopores and Nanogaps from 2D Materials beyond Graphene: First Principle Studies | Tayo, Benjamin | We present the results of computational studies on nano-bioelectronic devices combining the superb properties of 2D materials beyond graphene with DNA nucleotides. | Session 15: DFT and Beyond |
| 262 | Electronic and optical properties of halide perovskite quantum dots: a DFT and TDDFT study. | Koliogiorgos, Athanasios; Garoufalis, Christos; Galanakis, Iosif; Baskoutas, Sotirios | In this study, we present a wide spectrum of different hybrid halide perovskite cuboid-like QDs with the general formula of ABX 3 (A = Cs, CH 3NH 3; B = Pb, Sn, Ge, Ca, Sr and X = Cl, Br, I) with varying sizes below and near the Bohr exciton radius. | Session 15: DFT and Beyond |
| 263 | Efficient and Accurate Fully Relativistic Density Functional Treatment for Molecules and Periodic Solids | Zhao, Rundong; Yu, Victor; Zhang, Kimberly; Xiao, Yunlong; Zhang, Yong; Liu, Wenjian; Blum, Volker | A fully relativistic density functional method (called quasi-four-component algorithm, Q4C) in combination with numeric atom-centered orbital (NAO) basis functions is presented. | Session 15: DFT and Beyond |
| 264 | An Electronic Structure Approach to Understand Charge Transfer & Transport in Organic Semiconducting Materials | Bhandari, Srijana | Here, we develop the approach to address non-equilibrium conditions by using RSH functionals within NEGF formulation to study conductance. | Session 15: DFT and Beyond |
| 265 | Steady-State Density Functional Theory for quantum transport and spectral functions | Stefanucci, Gianluca; Kurth, Stefan; Jacob, David; Sobrino, Nahual | After revisiting the fundamentals of i-DFT we apply the formalism to strongly correlated quantum dots at finite current and temperature. | Session 15: DFT and Beyond |
| 266 | Linearized GW density matrix for molecules | Bruneval, Fabien | Based on a comprehensive benchmark of 34 molecules, we compare the quality of the ionization potential [1] electronic density, Hartree energy, exchange energy, and the Fock operator expectation values [2] against other well-established quantum chemistry techniques. | Session 15: DFT and Beyond |
| 267 | Dynamical excitations of charge states in diamond color centers | Pereira Dos Santos, Tatiane; Schleife, Andre | We perform a time-dependent computational study of nitrogen-vacancy centers in diamond under ion irradiation. | Session 15: DFT and Beyond |
| 268 | Recent progress in the first-principles quantum Monte Carlo: New algorithms in the all-electron calculations | Nakano, Kosuke; Maezono, Ryo; Sorella, Sandro | I will present basic ideas of the new algorithms and show several applications such as a binding energy calculation of the sodium dimer[1]. | Session 15: DFT and Beyond |
| 269 | Thermo-Optical Properties of Organic Verdazyl Biradicals via UV-VIS Spectroscopy | Gunaydin-Sen, Ozge; Clark, Caitlyn; Ingram, Emily; Brook, David | The analysis suggests, stronger excitations are representative of π→π* transitions while the weaker excitations are representative of forbidden π→π* transitions. | Session 15: DFT and Beyond |
| 270 | Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms? | Santra, Biswajit; Perdew, John | Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms? | Session 15: DFT and Beyond |
| 271 | Constrained optimization of Fermi-orbital descriptors | Trepte, Kai; Peralta, Juan; Jackson, Koblar | In this work, we present a way to constrain the FODs. | Session 15: DFT and Beyond |
| 272 | New Algorithms for the Fermi-Löwdin Orbital Self-Interaction Correction Calculations. | Sharkas, Kamal; Peralta, Juan; Jackson, Koblar | We propose new algorithms that aim to speed up and extend the applicability of this methodology. | Session 15: DFT and Beyond |
| 273 | Perdew-Zunger Self-Interaction Correction in Neutral, Protonated, and Deprotonated Water Clusters | Wagle, Kamal; Santra, Biswajit; Sharkas, Kamal; Akter, Sharmin; Zope, Rajendra; Baruah, Tunna; Jackson, Koblar; Peralta, Juan; Perdew, John | We have used LSDA, PBE, SCAN, and the Fermi-Löwdin orbital self-interaction correction (FLOSIC) 1 in conjunction with these DFAs to calculate the binding energies of neutral, protonated [H 3O +(H 2O) n], and deprotonated [OH -(H 2O) n] water clusters, where n denotes the number of water molecules. | Session 15: DFT and Beyond |
| 274 | Study of water cluster anions using the self-interaction corrected density functional approximations | Vargas, Jorge; Ufondu, Peter; Baruah, Tunna; Jackson, Koblar; Zope, Rajendra | The negative of the highest occupied eigenvalue after SIC provides an excellent approximation to the vertical detachment energy especially for the SIC-PBE wherein the MAE of vDEs with respect to CCSD(T) is only 17 meV, the best amongst all approximations compared in this work. | Session 15: DFT and Beyond |
| 275 | Fermi-Lowdin orbital self-interaction corrections applied to water clusters: Polarizabilities, dipole moments, and ionization energies | Akter, Sharmin; Yamamoto, Yoh; Zope, Rajendra; Baruah, Tunna | We examine the effect of self-interaction correction on the static dipole polarizabilities of small water clusters (H2O)n for n=1-6 using the Fermi-Lowdin self-interaction correction (FLOSIC) method. | Session 15: DFT and Beyond |
| 276 | Quasiparticle Energies and Excitation Energies from Ground State DFT Calculations | Yang, Weitao | To achieve a universal elimination of these two errors, we developed a localized orbital scaling correction (LOSC) framework. | Session 15: DFT and Beyond |
| 277 | Self-consistent first-principles method for extended Hubbard interactions | Lee, Sang-Hoon; Son, Young-Woo | In this presentation, we suggest a scheme to compute the Hubbard parameters self-consistently and ab initio without additional computations for a set of parameters of U and V. | Session 15: DFT and Beyond |
| 278 | Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3 | Ricca, Chiara; Timrov, Iurii; Cococcioni, Matteo; Marzari, Nicola; Aschauer, Ulrich | Here, for the first time, we apply the extended Hubbard DFT+U+V approach, including on-site (Ti- 3d) as well as inter-site (Ti- 3d and O- 2p) electronic interactions, to study oxygen-deficient STO with Hubbard U and V parameters computed self-consistently via density-functional perturbation theory. | Session 15: DFT and Beyond |
| 279 | Spectral function database for correlated materials using beyond-DFT methods | Mandal, Subhasish; Haule, Kristjan; Rabe, Karin; Vanderbilt, David | Various beyond DFT methods, such as meta-GGA, hybrid functionals, GW approximation, or dynamical mean-field theory have been developed to describe the electronic structure of correlated materials, but it is unclear how accurate these methods are when applied to a given strongly correlated solid. | Session 15: DFT and Beyond |
| 280 | Assessment of excited-state molecular geometries with optimally-tuned range-separated hybrid functionals | Kretz, Bernhard; Egger, David | Our focus lies on structural parameters (e.g., bond lengths, bond angles, etc.) of the lowest-excited singlet states, which we compare to high accuracy wave-function data from literature to benchmark our results. | Session 15: DFT and Beyond |
| 281 | Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma | Lee, Joonho; Head-Gordon, Martin | We show that using complex, spin-restricted orbitals in Kohn-Sham (KS) density functional theory allows one to access a new class of densities that is not accessible by either spin-restricted (RKS) or spin-unrestricted (UKS) orbitals [1]. | Session 15: DFT and Beyond |
| 282 | "Implementation of imaginary time dependent density functional theory to periodic and noncollinear systems" | McFarland, John | We extend imaginary time dependent density functional theory to periodic systems using a modification of the DFT package Quantum ESPRESSO, with the option of noncollinear and DFT+U calculations. | Session 15: DFT and Beyond |
| 283 | PyProcar: A Python library for electronic structure pre/post-processing | Herath, Uthpala; Tavadze, Pedram; He, Xu; Bousquet, Eric; Singh, Sobhit; Munoz, Francisco; Romero, Aldo | We present PyProcar, a Python package providing graphical representations for electronic structure calculations including band structures and Fermi surfaces as a function of atomic and/or s, p, d, f – orbital projected wavefunctions. | Session 15: DFT and Beyond |
| 284 | Ultrafast Spin Dynamics with TDDFT | Elliott, Peter | In this talk I will review our findings so far and hope to convince you that ultrafast spin dynamics has been a real success story for TDDFT. | Session 15: DFT and Beyond |
| 285 | A real-time TDDFT study of CDW phase under femtosecond optical pulse in monolayer 2H-NbSe2 | Ahmed, Towfiq; Zhu, Jian-Xin | In this study, we performed RT-TDDFT calculations to study how the higher-harmonic generation (HHG) behaves in CDW and non-CDW phases of monolayer NbSe2 under different laser field intensities. | Session 15: DFT and Beyond |
| 286 | Emergence of band gaps, mass enhancement and Jahn-Teller distortions in AFM and PM 3d Oxides from polymorphous DFT | Zunger, Alex; Varignon, Julien | We explored the alternative option of staying within (single determinant) DFT but getting rid of N-DFT. | Session 15: DFT and Beyond |
| 287 | Characterizing Single-Molecule Magnets using Density Functional Theory | Fitzhugh, Henry; Furness, James; Sun, Jianwei | Many single-molecule magnets are too large for analysis using high-level wavefunction theories, making density functional theory (DFT) an attractive choice. | Session 15: DFT and Beyond |
| 288 | Exchange-correlation magnetic fields in spin-density-functional theory | Pluhar, Edward; Ullrich, Carsten | We obtain exact benchmark solutions for two electrons on four-site extended Hubbard lattices over a wide range of interaction strengths, and compare exact xc potentials and magnetic fields with approximations obtained from orbital-dependent xc functionals. | Session 15: DFT and Beyond |
| 289 | A benchmark of predicting magnetic structures using a combination of the cluster multipole expansion and LSDA | Huebsch, Marie-Therese; Nomoto, Takuya; Suzuki, Michi-To; Arita, Ryotaro | A benchmark of predicting magnetic structures using a combination of the cluster multipole expansion and LSDA | Session 15: DFT and Beyond |
| 290 | TDDFT for spin waves in two-dimensional systems: orbital-based approximations | Anderson, Matthew; Ullrich, Carsten | Instead, we use orbital-based approximations, most notably the Singwi-Tosi-Land-Sjolander (STLS) approach, generalized to systems with noncollinear spin. | Session 15: DFT and Beyond |
| 291 | The effect of removal of self-interaction error on the magnetic exchange couplings | Chang, Po-Hao; Mishra, Prakash; Zope, Rajendra; Baruah, Tunna | We implement this approach into the UTEP-NRLMOL and FLOSIC codes and apply it, along with Noodleman’s spin-projected (SP) broken-symmetry approach, to study the exchange coupling in a set of molecules. | Session 15: DFT and Beyond |
| 292 | Self-interaction-corrected electronic structure of Fe-based single-ion magnetic molecule | Karanovich, Anri; Yamamoto, Yoh; Trepte, Kai; Jackson, Koblar; Zope, Rajendra; Baruah, Tunna; Park, Kyungwha | We apply this method to a Fe-based single-ion magnetic molecule with large magnetic anisotropy barrier, using FLOSIC code, in order to study electronic and magnetic properties. | Session 15: DFT and Beyond |
| 293 | Fermi-Lowdin orbital self-interaction correction on magnetic properties of Cu(II)-acetate monohydrate | Mishra, Prakash; Yamamoto, Yoh; Zope, Rajendra; Baruah, Tunna | We study the magnetic properties of copper acetate monohydrate [Cu(CH3COO) 2(H 2O)] 2 using the Fermi-Lowdin orbital based self-interaction corrected (FLOSIC) density functional method. | Session 15: DFT and Beyond |
| 294 | Structured Polymer Colloids by Flash NanoPrecipitation | Priestley, Rodney | Here, we demonstrate that Flash NanoPrecipitation (FNP), a rapid and inherently scalable colloid precipitation technology, can be used to prepare structured colloids from homopolymers, polymer mixtures and block copolymers. | Session 16: Dillon Medal Symposium |
| 295 | Exploiting supramolecular associations in interpenetrating networks and elastomers | Korley, LaShanda | It is the dynamic nature of these physical associations that we have exploited in the design of tough supramolecular materials that super-impose covalent and non-covalent interactions to tailor tensile response. | Session 16: Dillon Medal Symposium |
| 296 | Droplet aggregates as model systems for connecting granular systems to continuum mechanics: how few is too few? | Dalnoki-Veress, Kari; Ono-dit-Biot, Jean-Christophe; Hoggarth, Johnathan | In recent years we have developed a method to produce microscopic monodisperse oil droplets in an aqueous environment. | Session 16: Dillon Medal Symposium |
| 297 | Evolution of polymer conformation during droplet-to-particle formation | Cabral, Joao | Motivated by ubiquitous spray drying approaches in the manufacturing of polymer particles and composites, we experimentally investigate the mechanism and kinetics of particle formation by controlled solvent extraction and evaporation of polymer solution droplets. | Session 16: Dillon Medal Symposium |
| 298 | Gelation of Methylcellulose Chains Versus Methylcellulose Fibers | Lodge, Timothy; Morozova, Sveta; Ertem, S. Piril; Coughlin, McKenzie; Bates, Frank | Gelation of Methylcellulose Chains Versus Methylcellulose Fibers | Session 16: Dillon Medal Symposium |
| 299 | Non-linear Deformation of Polymer Grafted Nanoparticles | Krishnamoorti, Ramanan | We studied the non-linear viscoelastic properties of such polymer grafted nanoparticle melts through a systematic examination of steady shear behavior and the recovery after cessation of flow. | Session 16: Dillon Medal Symposium |
| 300 | Harnessing nanoparticle vibrations to probe surface mobility and glass transition | Kang, Eunsoo; Graczykowski, Bartlomiej; Fytas, George; Randazzo, Katelyn; Priestley, Rodney | We demonstrate that a thin shell layer is able to eliminate the effect of enhanced particle surface mobility and drastically modify the structure of nanoparticle assembly. | Session 16: Dillon Medal Symposium |
| 301 | Non-Equilibrium Effects in Polymer Nanocomposites | Kumar, Sanat | We have previously shown that the polymer nanocomposites, especially those that involve pure polymer-grafted nanoparticles,have a solid-like mechanical response with extraordinarily long relaxation times. | Session 16: Dillon Medal Symposium |
| 302 | Programming surface energy driven Marangoni convection to pattern polymer films | Ellison, Christopher | To better understand this phenomenon, a theoretical model will be presented that reveals the physics of this process, its limits and ways to apply it efficiently for various target metrics. | Session 16: Dillon Medal Symposium |
| 303 | Influence of Pore Morphology on the Diffusion of Water in Triblock Copolymer Membranes | Aryal, Dipak; Howard, Michael; Samanta, Rituparna; Antoine, Segolene; Segalman, Rachel; Truskett, Thomas; Ganesan, Venkatraghavan | In this study, we used coarse-grained dissipative-particle-dynamics (DPD) simulations to clarify the influence of pore morphology on the self-diffusion of water in linear-triblock-copolymer membranes. | Session 16: Dillon Medal Symposium |
| 304 | Enhanced Conductivity via Homopolymer-Rich Pathways in Block Polymer Composite Electrolytes | Epps, Thomas; Morris, Melody | Enhanced Conductivity via Homopolymer-Rich Pathways in Block Polymer Composite Electrolytes | Session 16: Dillon Medal Symposium |
| 305 | Comparison of macroscopic and microscopic measurements of segmental dynamics in aging polymer glasses | Ediger, Mark; Ricci, Josh; Bennin, Trevor; Xing, Enran | The probe reorientation method has previously been utilized to track changes in segmental dynamics during nonlinear deformations. | Session 16: Dillon Medal Symposium |
| 306 | Confinement Effects on Dye Diffusivity in Polymer Films Depend on Polymer Molecular Weight: Relation to Fragility-Confinement Effects | Torkelson, John; Wei, Tong; Lan, Tian | We studied the translational diffusivity of 9,10-bis(phenylethynyl)anthracene ( D dye) in supported, polystyrene (PS) films. | Session 16: Dillon Medal Symposium |
| 307 | Fabrication and characterization of freestanding phononic thermocrystal membranes via block-copolymer directed-self assembly | Ashley, Elizabeth; Tambo, Naoki; Fujikane, Masaki; Naito, Yasuyuki; Takahashi, Kouhei; Duda, Peter; Nealey, Paul | In this work, we report fabrication of and measurements on such membranes as a function of porosity, neck size, self-assembled vs DSA pores, and total pattern area. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 308 | Engineering Block Copolymers To Achieve Equal Surface Free Energy and Tunable χN For Directed Self-Assembly Applications | Feng, Hongbo; Dolejsi, Moshe; Zhu, Ning; Zhou, Chun; Rowan, Stuart; Nealey, Paul | Here we demonstrate a high throughput approach to create a series of BCPs with full pitch sizes from 8- 15 nm that meet all these requirements. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 309 | Enhancing the Scale of Block Copolymer Lamellae Alignment using Ionic Liquid (IL) on a Planar Supporting Substrate | Masud, Ali; Douglas, Jack; Bailey, Sean; Karim, Alamgir | In this work we present a method for parallel alignment of lamellar PS-b-PMMA over notably higher Mw and film thickness regime using IL to enhance c , thereby propagating substrate driven parallel layering, while lowering T g for enhanced molecular mobility for fast kinetics. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 310 | Combining polymer synthesis with self-assembly of block copolymers | Qiang, Zhe; Wang, Muzhou | In this talk, we will demonstrate our recent development of in-film photopolymerization technique for synthesizing polymers within an self-assembled film. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 311 | Hexagonal pattern coarsening in cylinder-forming PS-b-PMMA block copolymer thin films | Seguini, Gabriele; Perego, Michele | Hexagonal pattern coarsening in cylinder-forming PS-b-PMMA block copolymer thin films | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 312 | Selective Modification from PS-b-PMMA-b-PtBA Triblock Copolymer for Ultrafiltration Membranes | Jun, Taesuk; Park, Sungmin; Yoon, Hye Rin; Jo, Seongjun; Ryu, Chang; Ryu, Du Yeol | We demonstrate a feasible approach to fabricating nanoporous structures and their functionality using a triblock copolymer of polystyrene- b-poly(methyl methacrylate)- b-poly( tert-butyl acrylate) (PS- b-PMMA- b-P tBA). | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 313 | Irreversible Physisorption of PS-b-PMMA for Neutral Layer | Lee, Wooseop; Kim, Yeongsik; Jo, Seungyun; Ahn, Hyungju; Ryu, Du Yeol | In this study, we succeeded in guiding perpendicular microdomains of polystyrene- b-poly(methyl methacrylate) (PS- b-PMMA) film with the aid of the irreversibly-adsorbed neutral layer made of PS- b-PMMA and evaluated its compositional randomness in terms of the correlation length ( ξ) between the two phases of PS and PMMA. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 314 | Failure and mechanical properties of block copolymer thin films | Zhang, Tianren; Wang, Ning; Riggleman, Robert | We have used molecular dynamics simulations to investigate the mechanical response of free standing, lamellar-forming block copolymer thin films made from polymer chains that span from slightly entangled to highly entangled at different film thicknesses. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 315 | Advanced metrology and molecular dynamics simulations for quantifying counterion condensation in block copolymer electrolyte thin films | Lei, Qi; Arges, Christopher | This talk highlights our effort to quantify counterion condensation in self-assembled block copolymer electrolyte (BCE) thin films. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 316 | Modeling Surface Interactions for Block Copolymers and Polymer Brushes under Soft Confinement | Song, Jun-Qing; Liu, Yi-Xin; Zhang, Hong-Dong | In this talk, we introduce a simplified model for surface interactions where the role of soft substrates is decomposed into two independent contributions: the surface preference and the surface softness. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 317 | Degradation of Block Copolymer Films | Sayko, Ryan; Wang, Zilu; Becker, Matthew; Dobrynin, Andrey | We use coarse-grained molecular dynamics simulations to study degradation of films of multiblock copolymers in a solvent. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 318 | New insight into self-assembly of block copolymers at the solid-polymer melt interface | Koga, Tad | I present new pieces of experimental findings on the self-assembling process of block copolymers (BCPs) near nonneutral silicon (Si) substrate surfaces. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 319 | In-Situ TEM Visualization of Pressure-Induced Ordering of Nanostructured Block Copolymer Thin Films | Ho, Rong-Ming; Hung, Chen-Jung; Li, Shih-Yi; Lin, Jheng-Wei; Wang, Hsiao-Fang; Sagar, Aum; Lee, Yi-Chien; Shi, An-Chang; Avgeropoulos, Apostolos; Tseng, Fan-Gang; Chen, Fu-Rong | Here, we aim to suggest a facile and effective method for controlled orientation of block copolymer (BCP) thin films driven by pressure-induced ordering during thermal annealing. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 320 | Uncovering Hidden Structure in Polymer Films with Soft X-ray Reflectivity | Sunday, Daniel; Thelen, Jacob; Zhou, Chun; Kline, R. Joseph; Nealey, Paul | This technique is applied to two BCP multilayers with different affinities for a surface. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 321 | Mapping Self-Assembled Ternary Polymer Blend Phase Behavior Using Gradient Composition Libraries | Doerk, Gregory; Toth, Kristof; Osuji, Chinedum; Yager, Kevin | We describe the creation of thin film libraries featuring blends of polystyrene- block-poly(methyl methacrylate) (PS- b-PMMA) BCPs with PS and PMMA homopolymers, and demonstrate how synchrotron small angle X-ray scattering (SAXS) may be used to rapidly characterize the self-assembled domain morphology, spacing, and grain size as functions of blend composition and film thickness. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 322 | Rapid and Tunable Structuring of Block Copolymer Films using Controlled Solvent Swelling | Selkirk, Andrew; Trubetskaya, Anna; Morris, Michael; Mokarian, Parvaneh | A diffusion model is proposed to explain the kinetic effect, and the route to a rapid self-assembly process in BCP films. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 323 | Rapid Vertical Ordering of Lamellar Block Copolymer Films by Dynamic Thermal Gradient Annealing for Ion Conduction Membranes | Singh, Maninderjeet; Wu, Wenjie; Basutkar, Monali; Strzalka, Joseph; Karim, Alamgir | In this work, we demonstrate the rapid ordering of lamellar BCPs (< 40 s) by utilizing the effect of thermal gradient based Cold Zone Annealing (CZA) technique. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 324 | Directed self-assembly of block copolymer thin film with vertical lamellae by applying filtered plasma and repeated shear stress | Oh, Jinwoo; Son, Jeong Gon | In this study, we proposed a new approach of filtered plasma treatment and repeated shear stress on BCP film for directionally aligned and perpendicularly oriented lamellar BCP nanostructure. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 325 | Nanotubes from 6-arm star-shaped (PMMA-b-PS)6 thin films | Park, So Yeong; Choi, Chungryong; Kim, Eunseol; Jang, JunHo; Seo, Yeseong; Kim, JinKon | Here, we obtained nanotube array by changing the chain architecture of block copolymers from linear to star shape. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 326 | Nanostructure sizes and interfacial rougness in blends of linear and cyclic block copolymers | Goodson, Amy; Rick, Maxwell; Troxler, Jessie; Ashbaugh, Hank; Albert, Julie | Thus, we employ dissipative particle dynamic (DPD) simulation to probe the self-assembly behavior of cyclic/linear BCP blends with the aim of answering two questions: How much impact do linear impurities have on cyclic BCP nanostructure size? | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 327 | Morphological Evolution of Poly(solketal methacrylate)-block-polystyrene in Thin Films | Russell, Thomas; Hu, Mingqiu; Yu, Duk MAn; Smith, Darren; Kim, Hyeyoung; Rzayev, Javid | Here, we used the morphological evolution of the lamellar microdomains in thin films of symmetric poly(solketal methacrylate- b-styrene) (PSM- b-PS) BCPs that are converted into poly(glycerol mono-methacrylate- b-styrene) (PGM- b-PS) BCPs by the use of a photoacid generator dissolved in the thin film. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 328 | Ordering and Defectivity in Sub-10 nm Perpendicular Lamellar Block Copolymer Thin Films | Chandra, Alvin; Nakatani, Ryuichi; Uchiyama, Takumi; Nabae, Yuta; Hayakawa, Teruaki | To work towards achieving zero defectivity, we studied the growth of ordered structures in PMAPOSS- b-PTFEMA thin films using combinatorial atomic force microscopy (AFM), grazing-incidence small angle X-ray scattering (GI-SAXS), and cross-sectional scanning electron microscopy (CS-SEM). | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 329 | Boundary-Directed Epitaxy of Block Copolymers | Jacobberger, Robert; Thapar, Vikram; Wu, Guangpeng; Chang, Tzu-Hsuan; Saraswat, Vivek; Way, Austin; Jinkins, Katherine; Ma, Zhenqiang; Nealey, Paul; Hur, Su-Mi; Xiong, Shisheng; Arnold, Michael | We have recently discovered a third paradigm—termed “boundary-directed epitaxy”—in which templates consisting only of planar, low-resolution features are used to drive the formation of more complex BCP patterns with enhanced feature resolution. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 330 | Effect of chain architectures on the segregation degree of block copolymers | Ji, Xianwen; Li, Wei-hua | Therefore, we rescale the segregation degrees of different multiblock copolymers with reference to that of AB diblock using self-consistent field theory (SCFT), including [AB] n linear multiblock, A nB n multi-arm star and A d,nB d,n dendron-like, such that their density profiles of the lamellar morphology are consistent. | Session 17: Directed Self-Assembly of Copolymers in Confined Geometry |
| 331 | Influence of polymer structure on adsorption onto metal surfaces | O’Bryan, Christopher; Zavgorodnya, Olekandra; Composto, Russell; Lee, Daeyeon | Here, we investigate the role of polymer structure on their adsorption behavior onto metal surfaces and present our preliminary findings. | Session 18: Dynamics and Thermodynamics of Polymer Blends and Solutions in the Bulk and near Hard Surfaces |
| 332 | Nitroxide Radical Polymer-Solvent Interactions and Solubility Parameter Determination | Easley, Alexandra; Vukin, Lillian; Howard, Dylan; Pena, Jose; Lutkenhaus, Jodie | To predict these polymer-solvent interactions, the Flory-Huggins interaction parameter, the Hildebrand and Hansen solubility parameters of PTMA are determined using group contribution calculations and experimental methods. | Session 18: Dynamics and Thermodynamics of Polymer Blends and Solutions in the Bulk and near Hard Surfaces |
| 333 | Shape Engineering of Monodispersed Cone-Shaped Particles by Tuning Blend Structure of AB Diblock Copolymer and C-Type Copolymer within Emulsion | Kim, Eun Ji; Shin, Jae Man; Ku, Kang Hee; Kim, YongJoo; Yun, Hongseok; Kim, Bumjoon | Here, we exploit the blend of poly(styrene- block-1,4-butadiene) (PS- b-PB) BCP and poly(methylmethacrylate- statistical-(4-acryloylbenzophenone)) (P(MMA- stat-4ABP)) sCP within the colloidal confinements to develop a series of particles with different symmetry. | Session 18: Dynamics and Thermodynamics of Polymer Blends and Solutions in the Bulk and near Hard Surfaces |
| 334 | Aqueous Solution Behavior of Poly(ethylene oxide) in Presence of Complex Ions | Hoagland, David; Srivastava, Satyam; Fink, Zachary; Burns, Elizabeth | We hypothesize weak ion-mediated coupling between hydroxyl end groups disruptable by shearing. | Session 18: Dynamics and Thermodynamics of Polymer Blends and Solutions in the Bulk and near Hard Surfaces |
| 335 | Quantitatively Determining of Population Ratios in Bimodal Polymeric Solutions by Neutron Scattering | HUANG, GUAN-RONG; Hong, Kunlun; Tung, Chi-Huan; Chang, Dongsook; Lam, Christopher; Do, Changwoo; Shinohara, Yuya; Chang, Shou-Yi; Wang, Yangyang; Chen, Wei-Ren | Here, using small angle neutron scattering, we present a comprehensive SANS study of n-dodecyl-PNIPAm. | Session 18: Dynamics and Thermodynamics of Polymer Blends and Solutions in the Bulk and near Hard Surfaces |
| 336 | Role of Miscibility in the Shape Memory Properties of Polymer Blends | Khewle, Surbhi; Dayal, Pratyush | We incorporate the effect of these interactions into standard viscoelastic model and determine thermo-mechanical behaviour of SMP blend, using composition dependent viscoelastic properties calculated from Equivalent Box Model. | Session 18: Dynamics and Thermodynamics of Polymer Blends and Solutions in the Bulk and near Hard Surfaces |
| 337 | Dynamic interfacial trapping of Janus nanorod aggregates in polymer blends | Leis Paiva, Felipe; Hore, Michael; Secchi, Argimiro; Calado, Veronica; Maia, Joao; Khani, Shaghayegh | Hence, the present study offers fundamental insight into relevant parameters governing the directed assembly of Janus nanoparticles at an interfacial level as well as an assessment of the potentially novel optical applications deriving from the resulting aggregate structures, such as peculiar displays and sensors. | Session 18: Dynamics and Thermodynamics of Polymer Blends and Solutions in the Bulk and near Hard Surfaces |
| 338 | Title: Tuning Diblock Copolymer Micelles by Cosolvent Effects: A Simulation Study | Meng, Dong; Zong, Jing | We investigate the effects of introducing a cosolvent on the critical micelle concentration, micellar morphology, and aggregation number. | Session 18: Dynamics and Thermodynamics of Polymer Blends and Solutions in the Bulk and near Hard Surfaces |
| 339 | Efficient sampling of polymer conformations using Brownian Bridges | Narsimhan, Vivek; WANG, Shiyan; Ramkrishna, Doraiswami | In this talk, we introduce a mathematical concept known as a stochastic bridge, and describe how it can be utilized in many areas of polymer physics. | Session 18: Dynamics and Thermodynamics of Polymer Blends and Solutions in the Bulk and near Hard Surfaces |
| 340 | Investigation of polymer diffusion in confined geometries using differential dynamic microscopy techniques | Hitimana, Emmanuel; Morozova, Sveta | We have developed differential dynamic microscopy (DDM) techniques to investigate the dynamics of fluorescein tagged poly-l-lysine chains in confined environments in any arbitrary direction along textured surfaces. | Session 18: Dynamics and Thermodynamics of Polymer Blends and Solutions in the Bulk and near Hard Surfaces |
| 341 | Direct visualization of branched polymer dynamics using single molecule studies | Patel, Shivani; Schroeder, Charles | In particular, we use a hybrid enzymatic-synthetic approach to synthesize DNA-based branched polymers such as comb polymers that contain a long backbone with multiple side branches grafted at various positions. | Session 18: Dynamics and Thermodynamics of Polymer Blends and Solutions in the Bulk and near Hard Surfaces |
| 342 | Additive Driven Morphological Transition of Block Copolymer Particles: Elongation, Transformation and Disassembly of Single Domain | Lee, Seonghan; Shin, Jae Man; Ku, Kang Hee; Kim, Bumjoon | Here we report co-assembly of polystyrene- b-poly(2-vinylpyridine) (PS- b-P2VP) diblock copolymer (BCP) and bromoalkyl based small molecule additives confined in evaporative emulsion droplet. | Session 18: Dynamics and Thermodynamics of Polymer Blends and Solutions in the Bulk and near Hard Surfaces |
| 343 | Single molecule visualization of single ring polymers in the flow-gradient plane of shear flow | Tu, Michael; Robertson-Anderson, Rae; Schroeder, Charles | Here, we use single-molecule imaging to directly visualize individual ring polymers in shear flow. | Session 18: Dynamics and Thermodynamics of Polymer Blends and Solutions in the Bulk and near Hard Surfaces |
| 344 | Phase behavior of diblock copolymer-homopolymer ternary blends containing an asymmetric diblock copolymer | Zhang, Bo; Xie, Shuyi; Bates, Frank; Lodge, Timothy | In this work, we investigated the phase behavior of a similar PCHE/PE/PCHE-PE ternary blend but with a compositionally asymmetric diblock copolymer. | Session 18: Dynamics and Thermodynamics of Polymer Blends and Solutions in the Bulk and near Hard Surfaces |
| 345 | Interactions between Colloidal Particles Mediated by Nonadsorbing Polymers: Casimir and Anti-Casimir Effects | Zhang, Pengfei; Wang, Qiang | Using a lattice self-consistent field (SCF) theory and the corresponding lattice Monte Carlo (MC) simulations combined with our recently proposed Z method (Zhang, P.; Wang, Q. Soft Matter, 2015, 11, 862), we examined homopolymer solutions confined between two parallel and nonabsorbing surfaces and in equilibrium with a bulk solution, and accurately calculated the effective interaction between the two surfaces. | Session 18: Dynamics and Thermodynamics of Polymer Blends and Solutions in the Bulk and near Hard Surfaces |
| 346 | Engineering hydrogel viscoelastic mechanics via bio-inspired supramolecular metal-coordinate dynamics | Holten-Andersen, Niels | Engineering hydrogel viscoelastic mechanics via bio-inspired supramolecular metal-coordinate dynamics | Session 19: Dynamics in Polyelectrolyte Complexes and Associative Polymer Networks |
| 347 | Experimental evidence of universal behavior in ion-induced volume phase transition in polyelectrolyte gels | Mussel, Matan; Basser, Peter; Horkay, Ferenc | In the present work new results are reported for the volume transition induced by calcium-sodium ion exchange in sodium polyacrylate gels made by osmotic swelling pressure and small angle neutron scattering measurements. | Session 19: Dynamics in Polyelectrolyte Complexes and Associative Polymer Networks |
| 348 | pH modulated nanoparticle diffusion in silica-polyacrylamide hydrogels | Rose, Katie; Lee, Daeyeon; Composto, Russell | Using single particle tracking (SPT), we investigate nanoparticle (NP) diffusion in polyacrylamide hydrogels containing immobile silica particles (0% – 10% volume). | Session 19: Dynamics in Polyelectrolyte Complexes and Associative Polymer Networks |
| 349 | Length-scale dependent anomalous diffusion regimes in associative protein hydrogels | Rao, Ameya; Yao, Helen; Olsen, Bradley | Here, we use forced Rayleigh scattering and neutron spin echo to study self-diffusion in model coiled-coil protein hydrogels over a range of 8 decades of length-squared. | Session 19: Dynamics in Polyelectrolyte Complexes and Associative Polymer Networks |
| 350 | Anomalous diffusion in a model associative network with high sticker density. | Mahmad Rasid, Irina; Holten-Andersen, Niels; Olsen, Bradley | Earlier work has shown that anomalous diffusion as observed from FRS measurements in other associative networks, with up to four stickers per chain, primarily result from molecular hopping. | Session 19: Dynamics in Polyelectrolyte Complexes and Associative Polymer Networks |
| 351 | Scattering Investigations of Structure and Dynamics of Triblock Polyelectrolyte Complex Hydrogels | Li, Defu; Srivastava, Samanvaya | In this talk, we introduce the intimate correlations between PEC domain morphologies and material relaxation timescales in hydrogels comprising oppositely charged ABA triblock polyelectrolytes. | Session 19: Dynamics in Polyelectrolyte Complexes and Associative Polymer Networks |
| 352 | Stimuli-responsive polyelectrolyte gels and the role of ion and polymer solvation | Chremos, Alexandros; Mussel, Matan; Basser, Peter; Douglas, Jack; Horkay, Ferenc | We perform molecular dynamics simulations of a minimal model of a polyelectrolyte nanogel particle in solution with an explicit solvent and ions, where the relative strength of dispersion interactions between the solvent and the charged species defines the solvent quality and the position of the ion along the Hofmeister series. | Session 19: Dynamics in Polyelectrolyte Complexes and Associative Polymer Networks |
| 353 | Influence of temperature, salt and molecular weight on the dynamics of polyelectrolyte complexes. | Yang, Mo; Shi, Jianbing; Schlenoff, Joseph | We found that the relaxation kinetics of temperature showed Arrhenius dependence, whereas changing the salt concentration impacted the lifetime of Pol +Pol – pairs, the number of stickers per chain and the volume fraction of polymer. | Session 19: Dynamics in Polyelectrolyte Complexes and Associative Polymer Networks |
| 354 | Water binding and mobility in polyelectrolyte complexes | Batys, Piotr; Javan Nikkhah, Sousa; Zhang, Yanpu; Lalwani, Suvesh; Lutkenhaus, Jodie; Sammalkorpi, Maria | We compare different polyelectrolyte systems under varying hydration and salt content and report that the hydration and water binding at especially intrinsic ion pairs connects with the thermal and mechanical response of hydrated polyelectrolyte assemblies. | Session 19: Dynamics in Polyelectrolyte Complexes and Associative Polymer Networks |
| 355 | Water’s effect on the glass transition and dynamic mechanical properties of polyelectrolyte complexes | Lutkenhaus, Jodie; Sammalkorpi, Maria; Batys, Piotr | Water’s effect on the glass transition and dynamic mechanical properties of polyelectrolyte complexes | Session 19: Dynamics in Polyelectrolyte Complexes and Associative Polymer Networks |
| 356 | Electric field-dependent metastable phenomena in polyelectrolyte solutions | Margossian, Khatcher; Muthukumar, Murugappan | Here, we explore the effects of chain length, architecture, and concentration on the charge transport properties of our solutions in order to determine the origin of nonlinear behavior demonstrated by these materials. | Session 19: Dynamics in Polyelectrolyte Complexes and Associative Polymer Networks |
| 357 | Electrospinning Coacervates – No Chain Entanglements Required | Meng, Xiangxi; Du, Yifeng; Liu, Yalin; Coughlin, Bryan; Schiffman, Jessica; Perry, Sarah | We have reported a strategy for electrospinning charged polymers via complex coacervation. | Session 19: Dynamics in Polyelectrolyte Complexes and Associative Polymer Networks |
| 358 | Phase Separation and Gelation in Solutions of A–B Associative Polymers | Danielsen, Scott; Rubinstein, Michael | An equilibrium theory for reversible network formation in two-component solutions of associative polymers is presented to account for the phase behavior due to hydrogen bonding, metal–ligand, electrostatic, or other pairwise associative interactions. | Session 19: Dynamics in Polyelectrolyte Complexes and Associative Polymer Networks |
| 359 | Mobility Gradient of Polymer Chains near a Solid Interface | Tanaka, Keiji; Nguyen, Hung; Kawaguchi, Daisuke | We found the presence of the dynamics gradient of chains in the interfacial region with the quartz surface. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 360 | Direct observation of mobility of thin polymer layers via asymmetric interdiffusion using neutron reflectivity measurements | Fukao, Koji; Ooe, Megumi; Miyata, Kairi; Yoshioka, Jun; Yamada, Norifumi L. | In this study, we investigated the diffusion dynamics at the interface between deuterated poly(methyl methacrylate) (d-PMMA) and protonated PMMA (h-PMMA) in two-layered thin films of d- and h-PMMA layers via neutron reflectivity (NR) measurements during annealing above the glass transition temperature Tg. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 361 | Reconciling Computational and Experimental Trends in the Temperature Dependence of Interfacial Mobility in Polymer Films | Douglas, Jack; Zhang, Wengang; Starr, Francis | To better understand these contradictory trends, we performed MD simulations over a T range over which our simulated polymer films enters a glassy state, and found that the relaxation time τα within the film interior, relative to the polymer-air interfacial region, exhibits a maximum near the observed computational glass transition temperature, Tg ,c, reconciling previous measurements and simulations of supported polymer films in their glass and liquid states. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 362 | Ellipsometry Modeling with Gradient in Refractive Index Resolves Unrealistic Density Increases in Thin Polymer Films and Demonstrates Inhomogeneous Film Structure Decoupled from Dynamics | Han, Yixuan; Roth, Connie | We show polystyrene (PS), poly(methyl methacrylate) (PMMA), and poly(2-vinylpyridine) (P2VP) all exhibit similar large increases in refractive index with decreasing film thickness for ellipsometry data modeled by a homogeneous Cauchy layer. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 363 | Density Measurements of Thin Polymeric Films using Magnetic Levitation | Root, Samuel; Gao, Rui; Ge, Shencheng; Whitesides, George | Using the principle of magnetic levitation, we construct a simple metrology for directly measuring the mass density of polymeric films down to 3 nm thick–an important quantity for understanding the glassy dynamics of such films. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 364 | Polymeric Liquid Layer Densified by Surface Acoustic Wave | Hou, Tianhao; Yang, Jingfa; Wang, Wen; Zhao, Jiang | Polymeric Liquid Layer Densified by Surface Acoustic Wave | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 365 | Investigating molecular origins of mechanical stress during deformation of polymer glasses: in-situ birefringence measurements | HUANG, DA; Razavi, Masoud; Wang, Shiqing | By comparing the stress-optical behavior among PS, PMMA and bisphenol A PC where the optical anisotropy arises from either side group (PS) or backbone (PMMA and PC), we can learn about the intermolecular and intramolecular contributions to mechanical stress and obtain more insights into the stress-optical relationship identified in the mechanical deformation of these glassy polymers. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 366 | Light-facilitated dewetting in amorphous selenium thin films | Zhang, Aixi; Rodriguez, Danixa; Stephens, Richard; Fakhraai, Zahra | Here, we study dewetting and glass transition temperature (T g) of amorphous selenium (a-Se) thin films. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 367 | Geometry-Dictated Wrinkle Patterns in Vapor-Deposited Thin Films on Liquid Substrates | Enright, Robert; Bradley, Laura | This presentation will demonstrate control of the wrinkle patterns and elucidate the mechanism of wrinkle formation in thin films grown on liquid surfaces. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 368 | In situ Molecular Aggregation Structure Analyses on Glassy Polymers during Mechanical Deformation | Kojio, Ken; Fujimoto, Aya; Kajiwara, Tomoko; Cheng, Chao-Hung; Masuda, Shiori; Dechnarong, Nattanee; Fukada, Kento; Kamitani, Kazutaka; Takahara, Atsushi | In situ Molecular Aggregation Structure Analyses on Glassy Polymers during Mechanical Deformation | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 369 | Measuring dynamic mechanical properties of thin polymer films | Guo, Yunlong; Bai, Pei | We utilize a sinusoidal pressure wave on a polymer film to induce vibration, and the response of the material is record by a high-speed digital camera. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 370 | An explanation of how nanoconfinement affects the control of local dynamic relaxation | Lipson, Jane E; White, Ronald | In this talk these CFV features will be illustrated through extensive connection with experimental data on a variety of systems. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 371 | Is there a general compensation rule governing the relaxation dynamics of polymeric surface patterns? | Bhadauriya, Sonal; Stafford, Christopher; Douglas, Jack; Karim, Alamgir | Herein, we present the relaxation behaviour of nanoparticle-brush filled imprinted and wrinkled polymer films showing similar compensation effect. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 372 | A simulation study on nonlinear mechanical responses of glassy polymer nanofibers | Kwon, Taejin; Sung, Bong June | We perform molecular dynamics simulations and study nonlinear mechanical responses of glassy polymer nanofibers under uniaxial deformation. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 373 | Gradient overlap effects in the thin films | Ghanekarade, Asieh; Simmons, David | We report on distinct behaviors in these regimes in terms of the form of the gradients, the presence or absence of a bulk-like domain, and the breadth of the overall film glass transition. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 374 | Dynamical gradients, barrier factorization and interface coupling in thick and thin films of glass-forming liquids | Schweizer, Kenneth; Phan, Anh | We have developed a microscopic theory for the spatially heterogeneous dynamics of glassy polymer liquids near a vapor interface. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 375 | Thickness dependence of surface glass transition temperature of polymer supported films | YAN, Jinsong; XU, Jianquan; Weng, Lu-tao; Tsui, Ophelia | We found that T g surf decreases with decreases h and is ~20 K lower than the glass transition temperature (T g) of the film for any given h. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 376 | Dynamical phase transitions in amorphous thin films | Ivancic, Robert; Riggleman, Robert | Here, we provide evidence that this transition is due to the films inability to support an inactive, low-mobility, dynamic phase near a free surface. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 377 | Modeling the Glass Transition in Polymers using a Mean-Field “TS2” Model: Bulk and Thin Films | Ginzburg, Valeriy | A phenomenological model is proposed to describe the equilibrium dynamic behavior of amorphous, glass-forming polymers. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 378 | Tuning the Effective Viscosity of Random Copolymer films of Styrene and 4-Methoxystyrene by Varying the Copolymer Composition | XU, Jianquan; LV, Chao; DU, binyang; Tsui, Ophelia | We show that thickness dependence of effective viscosity, η eff( h 0), of random copolymer films of styrene (St) and 4-methoxystyrene (MeOS) supported by silica (SiOx) can be easily tuned by using different MeOS concentrations, X MeOS. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 379 | The Glass Transition Behavior and Structural Recovery of 2D Stacked Polystyrene Nanorods | Pallaka, Madhusudhan Reddy; Simon, Sindee | The Glass Transition Behavior and Structural Recovery of 2D Stacked Polystyrene Nanorods | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 380 | The Importance of Density in Segmental Dynamics: Applications of the Cooperative Free Volume Rate Model and Connections with the Density Scaling Approach | White, Ronald; Lipson, Jane E | In this talk we discuss our recent work in modeling and predicting alpha relaxation times, τ( T, V), using the cooperative free volume rate model (CFV), in which the system’s (well-defined and thermodynamically quantified) free volume controls the molecular cooperativity, and thus the activation energy. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 381 | A Novel Technique for the Characterization of Freestanding Ultrathin Film Mechanics | Galuska, Luke; Zhang, Song; Muckley, Eric; Ehlenberg, Dakota; Ivanov, Ilia; Gu, Xiaodan | Here, we developed a novel truly free-standing (in air) tensile platform to study sub-100 nm thick films. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 382 | Chains entanglements and flow within the mobile surface layers of glassy polymers | Zuo, Biao; Hao, Zhiwei; Wang, Xinping; Priestley, Rodney | We proposed a 2D entanglement and limited flow to explain the phenomena. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 383 | Entanglement Effect on Mechanical Properties of Ultrathin Glassy Polymer Films | Bukowski, Cynthia; Crosby, Alfred | To provide more insight into how entanglements control the failure mechanisms of glassy polymers, especially in ultrathin films, we introduce polymer chains shorter than the entanglement molecular weight to control the entanglement density by effectively swelling the entanglement network. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 384 | Effect of Confinement on Modulus and Fracture of Thin Conjugated Polymer Films For Organic Electronics | Gu, Xiaodan; Zhou, Dongshan; Rondeau-Gagné, Simon | In this talk, I will discuss our research on understanding the glass transition phenomena and thin-film mechanical property for those rigid conjugated polymers. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 385 | Mechanical Relaxations of Free-standing Polymer Films | YUAN, Hailin; Tsui, Ophelia | We found that t s is similar to the fast relaxation time observed in previous optical anisotropy relaxation experiment. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 386 | Effects of Nanoparticles Motion on a Bound Layer in Strongly Attractive Polymer Nanocomposites | Emamy, Hamed; Starr, Francis; Kumar, Sanat | Here, we perform molecular dynamics simulations for polymer composites, where the NP can move in the polymer matrix. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 387 | Growth of Irreversibly Adsorbed Layers and Corresponding Local Tg Perturbances in Polymer Nanocomposites | Randazzo, Katelyn; Zuo, Biao; Priestley, Rodney | Herein, we describe the local effects of irreversible adsorption in polystyrene-silica nanocomposites. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 388 | Comparison of Solution Grown and Film Washed Adsorbed Layers and Their Corresponding Impact on Film Dynamics | Roth, Connie; Thees, Michael; McGuire, Jennifer; Huang, Xinru | By directly comparing solution grown adsorbed layers with those formed by solvent washing melt films, we leverage the wealth of information on polymer adsorption in solution developed over several decades to inform us about polymer conformations in the melt. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 389 | Property enhancements and dynamic gradients in P2VP-silica nanocomopsites | Wei, Tong; Torkelson, John | A fluorescence technique is used to probe the glass transition temperature ( T g) associated with α-relaxation dynamics at different locations in poly(2-vinylprydine) (P2VP)-silica nanocomposites. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 390 | Polymer conformations and dynamics in polymer nanoparticle composite with high nanoparticle loading | Lin, Emily; Riggleman, Robert | The goal of this work is to understand how confining polymers to the cavities of a random close packed nanoparticle solid affects polymer conformations and dynamics from the segmental to the chain scale. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 391 | Direct probing of the fracture behavior for pseudo-free-standing polymeric ultra-thin films | Zhang, Song; Koizumi, Masato; Jin, Lihua; Gu, Xiaodan | In this work, we reported a new testing methodology that not only can directly measure the fracture energy of ultra-thin films floated on the water, but also visualize the local stress field during the deformation through the wrinkling pattern of the film. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 392 | Glassy, Conjugated Polymer Nanoparticles Formed by a Semiflexible Polymer: A Molecular Dynamic Study | Kamkanam Mohottalalage, Supun Samindra; Grest, Gary; Perahia, Dvora | We find that the polymer swells below T g and R g increases linearly with temperature. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 393 | On the stability of initiators for surface-initiated controlled radical polymerization | Pester, Christian | We present findings regarding the long-term stability of the surface-grafted initiating sites and discuss reproducibility of SI-PET-RAFT and other polymerization techniques. | Session 20: Dynamics of Glassy Polymers Under Nanoscale Confinement |
| 394 | How to Define Electric Potential in a Polarized Polymer Electrolyte Why is it Important? | Balsara, Nitash | We apply this theory to polymer electrolytes that are examined under a constant direct current (dc). | Session 21: Electric Polarization and Polymer Physics |
| 395 | The impact of chemical modification on charge injection at metal/polyolefin interfaces | Wang, Yiyuan; Unge, Mikael; Laihonen, Sari; Mostofi, Arash | In this work, we study charge injection at metal/polymer interfaces for two polymers commonly used in high-voltage applications, namely polyethylene (PE) and polypropylene (PP). | Session 21: Electric Polarization and Polymer Physics |
| 396 | Field-theoretic study of salt-induced order and disorder in a polarizable diblock copolymer | Grzetic, Douglas; Delaney, Kris; Fredrickson, Glenn | We study a salt-doped polarizable symmetric diblock copolymer using a recently-developed field theory that self-consistently embeds dielectric response, ion solvation and van der Waals (vdW) attractions via the attachement of classical Drude oscillators and/or fixed dipoles to the constituent fluid elements. | Session 21: Electric Polarization and Polymer Physics |
| 397 | Nanostructure and Local Dynamic Effects on Ionic Conductivity of Polymer-Grafted Nanoparticles in Ionic Liquids | Liu, Siqi; Tyagi, Madhusudan; Akcora, Pinar | In this talk, I will present our recent results about structures and dynamics of poly(methyl methacrylate) (PMMA)-grafted iron oxide nanoparticles in (1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide) (HMIM-TFSI) / solvent mixtures. | Session 21: Electric Polarization and Polymer Physics |
| 398 | Capacitance of films containing polymerized ionic liquids | Kumar, Rajeev; bocharova, Vera; Mahalik, Jyoti; Silmore, Kevin | To develop an understanding of electric field-induced transformations of electrode-polymer interfaces, we have studied electrified interfaces of an imidazolium based polymerized ionic liquid (PolyIL) using combinations of broadband dielectric spectroscopy (BDS), specular neutron reflectivity and simulations based on the Rayleigh dissipation function formalism. | Session 21: Electric Polarization and Polymer Physics |
| 399 | Comparing Stockmayer Fluid Simulation and Experiment: Ion Solvation with Permanent Dipoles | Shock, Cameron; Nakamura, Issei; Frischknecht, Amalie; Stevens, Mark | In this talk, we validate our model concept by considering monovalent and divalent ions dissolved in various non-polymeric solvents, such as water and methanol. | Session 21: Electric Polarization and Polymer Physics |
| 400 | Enhancing the Dielectric Breakdown Strength of Solid-State Polymer Capacitors by Chain End Manipulations | Singh, Maninderjeet; Wu, Wenjie; Dong, Mei; Tran, David; Wooley, Karen; Pradhan, Nihar; Raghavan, Dharmaraj; Karim, Alamgir | In this work, we enhanced the energy density of polymer capacitor by using well-ordered high molecular weight block copolymer (BCP), in which the chain ends are segregated to narrow zones. | Session 21: Electric Polarization and Polymer Physics |
| 401 | Dendrimer Approach toward High Permittivity Polymer Dielectrics for Electrical Energy Storage | Chen, Beibei; Daymon, Samantha; Kareem, Oluwapelumi; Redding, McKenna; Olson, Brian; Hassan, Mohamed; Grayson, Scott; Nazarenko, Sergei | It has been shown in this study that well dried films prepared from second generation dendrimer (D2) (T g ~ 50 oC) synthesized using 2,2-bis(hydroxymethyl)propionic acid monomer (bis-MPA) demonstrate at room temperature a fairly high DP = 10.5 and low DF = 0.014 in the kHz range of frequencies. | Session 21: Electric Polarization and Polymer Physics |
| 402 | High κ polymers of intrinsic microporosity: A new class of high-temperature and low-loss dielectrics for microelectronic applications | Zhu, Lei; Zhang, Zhongbo; Kwok, Man Hin | In this work, organo-soluble polymers of intrinsic microporosity (PIMs) are reported for the first time to show desirable dielectric properties with high permittivity (or κ), high temperature capability, and low dielectric loss. | Session 21: Electric Polarization and Polymer Physics |
| 403 | Phase equilibria in P(TrFE-VDF): conformation and chirality | Zhang, Bing; Lu, Wenchang; Liu, Yang; Xu, Wenhan; Haibibu, Aziguli; Han, Zhubing; Wang, Qing; Bernholc, Jerry | We show that the MPB forms due to intrachain rather than interchain conformation competition between the planar all-trans and 3/1-helical conformations in single P(VDF-TrFE) chains [2]. | Session 21: Electric Polarization and Polymer Physics |
| 404 | Ionic and Local Electric Polarization Effects in Polymers | Floudas, George | We propose a stick and jump model for ion motion in PILs. | Session 21: Electric Polarization and Polymer Physics |
| 405 | Investigating the Energy Transfer Dynamics in the Baseplate of Green Photosynthetic Bacteria using 2D Electronic Spectroscopy | Carollo, Alexa; Goodson, Carrie; Blankenship, Robert; Frigaard, Niels-Ulrik; Zigmantas, Donatas | In this work, 2D spectra of the baseplate in a mutant of Chlorobaculum tepidum, which was previously found to contain dimeric pigments[2], will be compared to 2D spectra of Chloroflexus aurantiacus to characterize the pigment interactions and energy transfer pathways in both samples. | Session 22: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |
| 406 | Probing quantum coherence in photosynthetic energy transfer in the presence of fluctuating environment with levitons and time-dependent nonequilibrium Green functions | Mondal, Priyanka; Nikolic, Branislav; Eisfeld, Alexander | Here we present a prototype that uses a leviton voltage pulse to map a single exciton entering Fenna-Matthews-Olson pigment complex which is mapped as coupled quantum dots with attached leads, in presence of environmental fluctuation coming from molecular dynamics simulation. | Session 22: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |
| 407 | Exploring electronic-vibrational coupling in chlorophylls and photosynthetic complexes by polarization-controlled 2D electronic spectroscopy | Zigmantas, Donatas; Bukarte, Egle; Thyrhaug, Erling; Palecek, David; Tempelaar, Roel; Haufe, Anja; Alcocer, Marcelo; Zidek, Karel; La Cour Jansen, Thomas; Bina, David; Knoester, Jasper; Büchel, Claudia | To this end we have employed polarization-controlled 2DES together with advanced Fourier analysis [1]. | Session 22: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |
| 408 | Matrix-product-state-based calculations of exciton-phonon dynamics for light-harvesting complexes | Kessing, R. Kevin; Manmana, Salvatore; Cao, Jianshu | Using this accurate, unbiased method, we focus on studying spreading, coherence and entanglement behavior. | Session 22: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |
| 409 | Vibronic Structure and Coherence in the Bacterial Reaction Center | Ogilvie, Jennifer; Policht, Veronica | Through analysis of the coherent dynamics of the BRC and careful comparison with monomeric bacteriochlorophyll we report vibronic coherence and identify resonances between a number of key intramolecular pigment vibrations and electronic energy gaps in the BRC. | Session 22: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |
| 410 | Modeling Exciton Transport in the Photosystem II Reaction Center via the Modified Generalized Quantum Master Equation | Lenn, Kristina; Mulvihill, Ellen; Gao, Xing; Schubert, Alexander; Geva, Eitan | To do this, we have employed a projection-free version of the Generalized Quantum Master Equation (GQME) whose memory kernel is calculated using approximate methods, such as the Mean-Field Approximation (MFA) and the Linearized Semiclassical Method (LSC). | Session 22: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |
| 411 | The Coherence Time of Sunlight | Ricketti, Berke; Gauger, Erik; Fedrizzi, Alessandro | Here we revisit the historic calculations of sunlight coherence starting with the blackbody spectrum and then proceed to provide values for the more realistic case of atmospherically filtered light. | Session 22: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |
| 412 | Quantum coherence in a photosynthetic dimer driven by incoherent sunlight | Yang, Pei-Yun; Cao, Jianshu | In this work, we demonstrate noise-induced coherence in a model of a photosynthetic molecular dimer driven by an incoherent radiation field. | Session 22: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |
| 413 | Carotenoid-mediated light harvesting in plants Minjung Son, Gabriela Schlau-Cohen | Schlau-Cohen, Gabriela; Son, Minjung | We describe ultrabroadband 2D electronic spectroscopy that enables us to map out the excited states and dynamics of the major antenna complex of plants across the visible region. | Session 22: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |
| 414 | Excitons and Polarons in Organic Materials | Spano, Frank; Ghosh, Raja | In this talk the photophysical properties of excitons and polarons in conjugated organic materials are compared and contrasted within the framework of a theory based on the Holstein Hamiltonian, which treats local electron-vibrational coupling exactly. | Session 23: Electronic-Vibrational Coupling in Light Harvesting II. Excitons, Polarons, Perovskites, and Non-Adiabatic Dynamics |
| 415 | Spectral Signatures and Spatial Coherence of Bound and Unbound Polarons in Organic Semiconductors: Theory vs Experiment | Ghosh, Raja; Luscombe, Christine; Alberto, Salleo; Spano, Frank | Using a theory based on the Holstein Hamiltonian for mobile holes in P3HT, the IR line-shape is successfully reproduced for several recently measured spectra recorded in doped and undoped films, confirming the association of an enhanced peak ratio (A/B) with extended polaron coherence. | Session 23: Electronic-Vibrational Coupling in Light Harvesting II. Excitons, Polarons, Perovskites, and Non-Adiabatic Dynamics |
| 416 | Correlating Structure and Function in Two-Dimensional Organic-Inorganic Hybrid Perovskites | Kagan, Cherie; Straus, Daniel; Hurtado Parra, Sebastian; Zhao, Qinghua; Kikkawa, James | We study 2DHPs containing single lead iodide layers separated by intervening substituted, phenethylammonium cations with the chemical structure (x-PEA) 2PbI 4, where x=F, Cl, Br, or CH 3. | Session 23: Electronic-Vibrational Coupling in Light Harvesting II. Excitons, Polarons, Perovskites, and Non-Adiabatic Dynamics |
| 417 | Investigating how biological membrane parameters influence the ring opening of Provitamin D | Sofferman, Danielle; Sension, Roseanne | Here we are studying DHC and its analogs in lipid bilayers as a simple model for biologically relevant skin membrane models. | Session 23: Electronic-Vibrational Coupling in Light Harvesting II. Excitons, Polarons, Perovskites, and Non-Adiabatic Dynamics |
| 418 | Superradiance of two-dimensional molecular aggregates | Eisfeld, Alex | In this talk I will discuss the superradiant emission of organic molecules arranged on dielectric surfaces. | Session 23: Electronic-Vibrational Coupling in Light Harvesting II. Excitons, Polarons, Perovskites, and Non-Adiabatic Dynamics |
| 419 | Resonant confinement of an excitonic polariton and ultra-efficient light harvest in artificial photosynthesis | CHEN, Yong-Cong; Song, Bo; Leggett, Anthony; Ao, Ping; Zhu, Xiaomei | Resonant confinement of an excitonic polariton and ultra-efficient light harvest in artificial photosynthesis | Session 23: Electronic-Vibrational Coupling in Light Harvesting II. Excitons, Polarons, Perovskites, and Non-Adiabatic Dynamics |
| 420 | Semiconductor Junctions for Photon Up and Downconversion: From Nanocrystals to Bulk Solids | Raulerson, Emily; Lee, Inki; Pollok, Brittany; Bender, Jon; Cotton, Daniel; Roberts, Sean | In this presentation, I will review our group’s efforts to produce covalently tethered structures for this purpose. | Session 24: Electronic-Vibrational Coupling in Light Harvesting III. Singlet Fission, Upconversion, and Energy Transfer |
| 421 | Efficient Triplet Harvesting in an Air-stable Diketopyrrolopyrrole Singlet Fission Solar Cell | Levine, Andrew; Hammer, Joseph; Blain, Saul; HOQUE, MAJHARUL; Narang, Vishal; Braunschweig, Adam; Begliarbekov, Milan | Efficient Triplet Harvesting in an Air-stable Diketopyrrolopyrrole Singlet Fission Solar Cell | Session 24: Electronic-Vibrational Coupling in Light Harvesting III. Singlet Fission, Upconversion, and Energy Transfer |
| 422 | A Kinetic Description of Ultrafast Excitation, Relaxation, and Charge Transfer in Ru Dye-Semiconductor Systems | Cheshire, Thomas; Boodry, Jeb; Brennaman, M; Giokas, Paul; Zigler, David; Moran, Andrew; Papanikolas, John; Meyer, Gerald; Meyer, Thomas; Houle, Frances | We describe a predictive kinetic framework for ultrafast photophysics of ruthenium polypyridyl dyes in solution and on solid surfaces to probe how kinetic processes such as absorption, relaxation, and intersystem crossing affect excited state lifetimes. | Session 24: Electronic-Vibrational Coupling in Light Harvesting III. Singlet Fission, Upconversion, and Energy Transfer |
| 423 | Fast algorithm for simulating nonlinear ultrafast spectroscopies | Rose, Peter; Krich, Jacob | We present Ultrafast Ultrafast (UF 2) spectroscopy, a fast algorithm for calculating perturbative n-wave mixing signals in nonlinear optical spectroscopies including arbitrary optical pulse shapes and overlaps. | Session 24: Electronic-Vibrational Coupling in Light Harvesting III. Singlet Fission, Upconversion, and Energy Transfer |
| 424 | Enhancing vibrationally assisted energy transfer via vibrational cooperativity and interference | Li, Zengzhao; Ko, Liwen; Yang, Zhibo; Sarovar, Mohan; Whaley, Birgitta | Motivated by this demonstration, we investigate how cooperativity and interference of multiple vibrations enhance energy transfer. | Session 24: Electronic-Vibrational Coupling in Light Harvesting III. Singlet Fission, Upconversion, and Energy Transfer |
| 425 | Electrochemical tuning Localized Surface Plasmon Resonance of Au-Ag core-shell nanoparticle for Surface-Enhanced Raman Scattering | Guo, Jing; Li, Eugene; He, Jin | Electrochemical tuning Localized Surface Plasmon Resonance of Au-Ag core-shell nanoparticle for Surface-Enhanced Raman Scattering | Session 24: Electronic-Vibrational Coupling in Light Harvesting III. Singlet Fission, Upconversion, and Energy Transfer |
| 426 | Phonon-induced Spin State Relaxation in spin crossover molecule | Park, Haechan; Cheng, Hai-ping; Chen, Jia | This study describes a method development that goes beyond our previous work 1 on phonon-assisted electron relaxation processes where the total spin of the system remains unchanged. | Session 24: Electronic-Vibrational Coupling in Light Harvesting III. Singlet Fission, Upconversion, and Energy Transfer |
| 427 | Reveal the interplay between high frequency and low frequency intramolecular vibrational mode in ultrafast electron transfer reaction | Rather, Shahnawaz; Fu, Bo; Scholes, Greg | We are presenting a theoretical study of an ultrafast electron transfer reaction by employing the Redfield theory of quantum dissipation dynamics and a model Hamiltonian involving three electronic states and two vibrational modes. | Session 24: Electronic-Vibrational Coupling in Light Harvesting III. Singlet Fission, Upconversion, and Energy Transfer |
| 428 | Ultrafast Vibronic Dynamics of Singlet Fission: From Molecular Movies to Wavefunction Projection | Pandya, Raj; Schnedermann, Christoph; Alvertis, antonis; Rao, Akshay | Combining excited-state time-domain Raman spectroscopy and tree-tensor network state simulations, we construct the full 108-atom molecular movie of ultrafast singlet fission in a pentacene dimer, explicitly treating 252 vibrational modes on 5 electronic states. | Session 24: Electronic-Vibrational Coupling in Light Harvesting III. Singlet Fission, Upconversion, and Energy Transfer |
| 429 | The Effect of Protein Surface Charge Distribution on Protein-Polymer Complexation | Kim, Sieun; Sureka, Hursh; Kayitmazer, Basak; Olsen, Bradley | We present a methodology for quantifying the charge patchiness of protein surfaces and measure how the patchiness of a panel of proteins—engineered to have the same charge, but different charge distributions—affects complexation with a variety of polyelectrolytes. | Session 25: Electrostatic Complexation of Proteins and Protein Mimics |
| 430 | Influence of charge heterogeneity and charge regulation in complexation between proteins and weak polyelectrolytes. | Samanta, Rituparna; Ganesan, Venkatraghavan | We have used singe chain in mean field simulation method with constant pH ensemble in a semi-grand canonical framework to include the charge dissociation effects. | Session 25: Electrostatic Complexation of Proteins and Protein Mimics |
| 431 | Coacervate gel composites: Phase behavior and topologically frustrated dynamical hierarchy | Jia, Di; Muthukumar, Murugappan | We report the discovery of a novel coacervate gel composite state and experimental results on the phase behavior and dynamics of this state. | Session 25: Electrostatic Complexation of Proteins and Protein Mimics |
| 432 | SAXS Investigations of Structure and Phase Behavior of Polyelectrolyte–Nanoparticle Assemblies | Holkar, Advait; Toledo, Jesse; Srivastava, Samanvaya | SAXS Investigations of Structure and Phase Behavior of Polyelectrolyte–Nanoparticle Assemblies | Session 25: Electrostatic Complexation of Proteins and Protein Mimics |
| 433 | Stabilizing Membraneless Polyelectrolyte Complex Coacervates Towards Inherent Coalescence | Agrawal, Aman; Karim, Alamgir | In this experimental work, we systematically explored the role of the droplet size distribution (~1-10 μm), negative to positive monomer ratio, and salt concentrations in governing the zeta potential and the long-term stability of droplets. | Session 25: Electrostatic Complexation of Proteins and Protein Mimics |
| 434 | Protein Purification by Complex Coacervation | Kapelner, Rachel; Obermeyer, Allie | In this work, we demonstrate the utility of complex coacervation as a platform to purify proteins from cell lysate. | Session 25: Electrostatic Complexation of Proteins and Protein Mimics |
| 435 | Effects of therapeutic chemical modifications on polyelectrolyte properties of oligonucleotides | Vieregg, Jeffrey; Marras, Alexander; Tirrell, Matthew | I will discuss these, and their interpretation, which highlight the need to include chemical information in models of polyelectrolyte complexation. | Session 25: Electrostatic Complexation of Proteins and Protein Mimics |
| 436 | From Monomer Sequence to Self-Assembly in Polyelectrolyte Coacervation | Ong, Gary Min Chiang; Lytle, Tyler; Sing, Charles | We present a recent theory developed to describe the equilibrium phase behavior of complex coacervation, capable of predicting both the correlated molecular structure of the bulk coacervate phase as well as matching experimental phase diagrams. | Session 25: Electrostatic Complexation of Proteins and Protein Mimics |
| 437 | Sequence-Controlled Complex Coacervation of Random Polyelectrolytes | Rumyantsev, Artem; Jackson, Nicholas; Yu, Boyuan; Ting, Jeffrey; Chen, Wei; Tirrell, Matthew; De Pablo, Juan | In this work, we study complex coacervation of oppositely charged, random polyelectrolytes, i.e., polyanions and polycations containing statistically distributed charged and uncharged units. | Session 25: Electrostatic Complexation of Proteins and Protein Mimics |
| 438 | Concentration and separation of proteins using polyion condensates | Lindhoud, Saskia | In this talk I will discuss two features of these polyion condensates which can be linked to the cellular condensates. | Session 25: Electrostatic Complexation of Proteins and Protein Mimics |
| 439 | Complex coacervation of polymerized ionic liquids in non-aqueous solvents | Lee, Minjung; Hayward, Ryan | In this study, polymerized ionic liquids (PILs) were used to investigate the effects of solvent on complex coacervation in non-aqueous solvents. | Session 25: Electrostatic Complexation of Proteins and Protein Mimics |
| 440 | Computational Investigation of Sequence-Controlled Complex Coacervation in Statistical Copolymers | Yu, Boyuan; Jackson, Nicholas; Rumyantsev, Artem; De Pablo, Juan | In this work, classical Gibbs ensemble and molecular dynamics simulations are used to explore the phase diagrams of polyelectrolyte coacervates with distinct monomer sequences controlled by a simple model for statistical copolymerization. | Session 25: Electrostatic Complexation of Proteins and Protein Mimics |
| 441 | Control and characterization of thin film formation by electrospray deposition techniques | Toth, Kristof; Doerk, Gregory; Yager, Kevin; Osuji, Chinedum | We describe a simple feedback control for visual analysis of various electrospray modes and their corresponding film formation. | Session 26: Electrostatic Manipulation of Fluids and Soft Matter: Electrohydrodynamics |
| 442 | Morphological Control of Multifunctional Melting Gel Coatings via Electrospray Deposition | Gamboa, Arielle Marie; Lei, Lin; Mercado, James; Guzman, Jennifer; Klein, Lisa; Jitianu, Andrei; Singer, Jonathan | Morphological Control of Multifunctional Melting Gel Coatings via Electrospray Deposition | Session 26: Electrostatic Manipulation of Fluids and Soft Matter: Electrohydrodynamics |
| 443 | Using Multiplexed Electrosprays to Manipulate Fluids and (Soft) Materials | Gomez, Alessandro | Using fluid mechanics and electrostatics, we a) developed criteria for compact multiplexing to increase flow rate drastically, b) microfabricated systems with high packing densities (1.1 104 sources/cm2), reducing the cost per electrospray source, and c) demonstrated successful operation of these devices in the synthesis of (soft) materials (e.g., polymer nanoparticles of controlled shape for drug delivery and battery materials) and in microchip cooling. | Session 26: Electrostatic Manipulation of Fluids and Soft Matter: Electrohydrodynamics |
| 444 | Self-Limiting Electrospray Deposition for the Surface Modification of Additively Manufactured Parts | Kovacevich, Dylan; Lei, Lin; Han, Daehoon; Kuznetsova, Christianna; Kooi, Steven; Lee, Howon; Singer, Jonathan | Having demonstrated three-dimensional coating with film thickness in the range of 1-50 µm on a variety of conductive objects, in this study we employed model substrates and finite element method simulations to quantitatively study the technique’s limits with regard to geometry and scale. | Session 26: Electrostatic Manipulation of Fluids and Soft Matter: Electrohydrodynamics |
| 445 | The Role of Surface Charging in Electrospray Printing of Thin Films | Zhu, Yaqun; Chiarot, Paul | We report on the use of electrospray printing to create thin continuous multiscale films from nanoparticle aggregates. | Session 26: Electrostatic Manipulation of Fluids and Soft Matter: Electrohydrodynamics |
| 446 | Effect of Processing Conditions on the Formation and Microstructure of Electrospray Printed Polymer Films | Kingsley, Bryce; Chiarot, Paul | We report on the use of electrospray to print thin films of polytetrafluoroethylene (PTFE) on silicon substrates. | Session 26: Electrostatic Manipulation of Fluids and Soft Matter: Electrohydrodynamics |
| 447 | Electrospray deposition of nanowire forests through spinodal gellation | Lei, Lin; Nachtigal, Catherine; Chen, Shensheng; Moy, Tyler; Yong, Xin; Singer, Jonathan | Such a morphology has yet to be observed experimentally, which we propose is the result of spatially-varying viscosity in sprayed droplets. | Session 26: Electrostatic Manipulation of Fluids and Soft Matter: Electrohydrodynamics |
| 448 | Modelling Nanowire Formation in Electrospray Deposition of Polymeric Droplets | Chen, Shensheng; Yong, Xin | We conducted computer simulations to uncover the physics underpinning the morphological evolution of a highly charged polymeric droplets in ESD. | Session 26: Electrostatic Manipulation of Fluids and Soft Matter: Electrohydrodynamics |
| 449 | Influence of ionic conductivity on unconfined melt electrospinning of thermoplastics | Sheoran, Neelam; Boland, Brenton; Shabani, Elnaz; Gorga, Russell; Bochinski, Jason; Clarke, Laura | I will report ionic conductivity measurements obtained using broad-band impedance spectroscopy for two different grades of commercial linear low-density polyethylene with varying viscosities as a function of melt temperature and additive concentration. | Session 26: Electrostatic Manipulation of Fluids and Soft Matter: Electrohydrodynamics |
| 450 | Unconfined melt electrospinning from molten polymer experiencing an electric discharge to manipulate ion density and ionic conductivity | Boland, Brenton; Sheoran, Neelam; Clarke, Laura; Bochinski, Jason | We utilize an unconfined geometry where jets spontaneously form and organize on the edge of a melt-covered plate under the influence of the applied electrospinning electric field. | Session 26: Electrostatic Manipulation of Fluids and Soft Matter: Electrohydrodynamics |
| 451 | Liquid Selection for Electrohydrodynamic Capillary Thermal Switches | Ma, Tianxing; Dsouza, Darrel; Ryerson, Kyrsten McKenzie; Signorelli, Matthew; Zhao, Yang; Osuji, Chinedum; Singer, Jonathan | The deformation of sessile droplets and capillary bridging in a parallel-plate capacitor under DC field has been the subject of several scientific studies. | Session 26: Electrostatic Manipulation of Fluids and Soft Matter: Electrohydrodynamics |
| 452 | Dielectric modulation of two-dimensional dipolar materials | Wang, Ziwei; Luijten, Erik | We demonstrate that in dipolar films, a prototypical system for pattern formation, patterns can be induced by dielectric effects alone [1]. | Session 26: Electrostatic Manipulation of Fluids and Soft Matter: Electrohydrodynamics |
| 453 | Precision measurement of tribocharging in acoustically levitated sub-millimeter grains | Kline, Adam; Lim, Melody; Jaeger, Heinrich | In this talk, we present a new experimental method [1], extending a prior approach [2] based on acoustic levitation, which allows us to controllably and repeatedly collide two sub-millimeter grains head-on and measure the evolution of their electric charges. | Session 27: Electrostatic Manipulation of Fluids and Soft Matter: Self-Assembly |
| 454 | Tuning friction and slip at solid-nanoparticle suspension interfaces by electric fields. | Seed, Caitlin; Acharya, Biplav; Brenner, Donald; Smirnov, Alex; Krim, Jacqueline | We report an experimental Quartz Crystal Microbalance (QCM) study of tuning interfacial friction and slip lengths for aqueous suspensions of ceramic (Al 2O 3, TiO 2 and SiO 2) nanoparticles on planar platinum surfaces by external electric fields. | Session 27: Electrostatic Manipulation of Fluids and Soft Matter: Self-Assembly |
| 455 | Particle assembly using confined electro-hydrodynamics: Driven versus active assembly | Fossum, Jon Otto; Dommersnes, Paul | We give examples of driven colloidal shell assembly on drop interfaces by application of DC-electrohydrodynamics and dielectrophoresis, using standard leaky dielectric carrier fluids for non-polarisable and/or polarizable colloids. | Session 27: Electrostatic Manipulation of Fluids and Soft Matter: Self-Assembly |
| 456 | Electrostatic patterns from peeling tape | Reiter, Mary; VanDusen-Gross, Matthew; Shinbrot, Troy | In this talk, we discuss new and surprising aspects of triboelectric charging associated with tape peeling including entirely different charge patterns on formerly adjoining surfaces. | Session 27: Electrostatic Manipulation of Fluids and Soft Matter: Self-Assembly |
| 457 | Sublattice Melting in Binary Superionic Colloidal Crystals | Lin, Yange; Olvera De La Cruz, Monica | Sublattice Melting in Binary Superionic Colloidal Crystals | Session 27: Electrostatic Manipulation of Fluids and Soft Matter: Self-Assembly |
| 458 | Band-collision gel electrophoresis (BCGE) for visualizing molecular and colloidal interactions | Bikos, Dimitri; Mason, Thomas | Band-collision gel electrophoresis (BCGE) for visualizing molecular and colloidal interactions | Session 27: Electrostatic Manipulation of Fluids and Soft Matter: Self-Assembly |
| 459 | Controlling surfactant self-assembly in dodecane via applied potential | Vuorte, Maisa; Lokka, Aapo; Sammalkorpi, Maria | Here, we present a molecular modelling study of the aggregation of dioctyl sodium sulfosuccinate (AOT) surfactant in apolar dodecane solvent under applied potential. | Session 27: Electrostatic Manipulation of Fluids and Soft Matter: Self-Assembly |
| 460 | Dumbbell model for the simulation of polyelectrolytes in combination of flow and electric fields | Setaro, Angelo; Underhill, Patrick | To gain insight to the underlying phenomena, we used a combination of theoretical calculations and Brownian Dynamics simulations in order to understand the mechanism of migration and why it results in a non-monotonic trend. | Session 27: Electrostatic Manipulation of Fluids and Soft Matter: Self-Assembly |
| 461 | Electrostatically Stabilized Microphase Separation in Polyelectrolyte Blends: Analogy to Nuclear "Pasta" Phases | Rumyantsev, Artem; De Pablo, Juan | We develop the weak segregation theory of microphase separation in stoichiometric blends of oppositely and weakly charged polyelectrolytes, which would be immiscible in the absence of charged units. | Session 27: Electrostatic Manipulation of Fluids and Soft Matter: Self-Assembly |
| 462 | Determination of diffusion constant of antimicrobial peptide nisin interacting with Langmuir monolayers of DPPC and DPPG molecules | Pasha, Imran; Kumar, Bharat | We present a method of determining the diffusion constant of peptides interacting with lipid films. | Session 27: Electrostatic Manipulation of Fluids and Soft Matter: Self-Assembly |
| 463 | Capture and Translocation of a Rod-like dsDNA by a Nanopore:~A Lattice Boltzmann Simulation Study | Qiao, Le; Holm, Christian; Szuttor, Kai; Slater, Gary | In this talk, we investigate this problem further using a coarse-grained (CG) model of a charged double-stranded DNA where the hydrodynamic interactions are added by coupling the CG DNA with a lattice-Boltzmann fluid via a raspberry approach. | Session 27: Electrostatic Manipulation of Fluids and Soft Matter: Self-Assembly |
| 464 | Nontrivial effects of dielectric mismatch on the conformational behavior of confined polyelectrolytes | Nguyen, Trung; Olvera De La Cruz, Monica | We investigate the conformational behavior of a highly charged polyelectrolyte confined in a spherical cavity where the media inside and outside the cavity have different dielectric constants. | Session 27: Electrostatic Manipulation of Fluids and Soft Matter: Self-Assembly |
| 465 | Interaction of highly charged rigid polymer in monovalent salt | Li, Yaohua; Jimenez-Angeles, Felipe; Olvera De La Cruz, Monica | Using an empirical ion potential that reproduces pair correlations from all atom molecular dynamics (MD) simulations, we study ion distributions and DNA-DNA interactions by coarse-grained MD simulations with explicit salt ions. | Session 27: Electrostatic Manipulation of Fluids and Soft Matter: Self-Assembly |
| 466 | Generative and Reinforcement Learning assisted Material Design | Rajak, Pankaj | In recent years, machine learning (ML) models based on supervised learning has shown tremendous success in materials property prediction such as band gap, elastic modules, thermo-electric properties that has accelerated the discovery of new materials. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 467 | Unbiasing machine learning for molecular dynamics: emphasising out-of-equilibrium geometries using clustering | Cordeiro Fonseca, Grégory; Poltavskyi, Igor; Tkatchenko, Alexandre | We propose a method to train unbiased ML FF, which leads to equally accurate predictions independently of the density of training data. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 468 | Challenges in developing an extremely accurate many-body force field | Decolvenaere, Elizabeth; Kormos, Rian; Donchev, Alexander; Klepeis, John; Shaw, David | I will describe some of our recent work that leverages machine learning ideas to generate high-accuracy quantum chemical reference data for the fitting of two-body and many-body models. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 469 | Uncertainty quantification in molecular simulations with dropout neural network potentials | Wen, Mingjian; Tadmor, Ellad | In this paper, we propose a new class of Dropout Uncertainty Neural Network (DUNN) potentials, which provide rigorous uncertainty estimates that can be understood from both Bayesian and frequentist statistics perspectives. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 470 | Improving Fidelity and Transferability of Machine-Learned Reactive Interatomic Models Through Active Learning | Lindsey, Rebecca; Fried, Laurence; Goldman, Nir; Bastea, Sorin | In this work, we present the Chebyshev Interaction Model for Efficient Simulation (ChIMES), a ML force field targeting chemistry in condensed phase systems. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 471 | Uncertainty quantification of classical interatomic potentials in OpenKIM database | Kurniawan, Yonatan; Petrie, Cody; Williams, Kinamo; Transtrum, Mark | I compare Bayesian (Markov Chain Monte Carlo) and Frequentist (profile likelihood) methods to quantify uncertainty of IM parameters. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 472 | Molecular dynamics density and viscosity simulations of alkanes | Santak, Pavao; Conduit, Gareth | We develop a new method to systematically identify the range of shear rates at which the simulations are performed. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 473 | Study of the microstructure of amorphous silicon and its effect on Li transportation with neural network potential | Li, Wenwen; Ando, Yasunobu | In this talk, neural network (NN) potential is used to study Li diffusion mechanism in amorphous silicon ( a-Si). | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 474 | Relative entropy indicates an ideal concentration for structure-based coarse graining of binary mixtures | Rosenberger, David; van der Vegt, Nico | Many methodological approaches have been proposed to improve systematic or bottom-up coarse-graining techniques to enhance the representability and transferability of the derived interaction potentials. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 475 | Exploring, fitting, and characterizing the configuration space of materials with multiscale universal descriptors | Bernstein, Noam; Deringer, Volker; Csányi, Gábor | We present a universal set of multiscale Smooth Overlaps of Atomic Position (SOAP) parameters that can be used for a wide range of purposes. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 476 | Predictive Atomistic Simulations of Materials using SNAP Data-Driven Potentials | Thompson, Aidan; Wood, Mitchell; Cusentino, Mary Alice; Tranchida, Julien; Lubbers, Nicholas; Moore, Stan; Gayatri, Rahul | The relatively large computational cost of SNAP is offset by combining LAMMPS’ spatial parallel algorithms with Kokkos-based hierarchical multithreading, enabling the efficient use of Peta- to Exa-scale CPU and GPU platforms. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 477 | Accurate and Data-Efficient Machine Learning Force Fields for Periodic Systems | Gálvez-González, Luis; Sauceda, Huziel; Chmiela, Stefan; Posada-Amarillas, Alvaro; Paz-Borbón, Lauro Oliver; Müller, Klaus-Robert; Tkatchenko, Alexandre | In this work, we present an extension of the symmetrized gradient-domain machine learning (sGDML) framework [1][2] for periodic systems, which allows the construction of accurate molecular force fields with high data efficiency. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 478 | Phase diagrams of nuclear pasta phases in neutron star matter | Munoz, Jorge; Lopez, Jorge | We performed classical molecular dynamics simulations with modified Pandharipande potentials at temperatures from 0.2 to 4 MeV, densities from 0.04 to 0.08 nucleons/fm3, and proton fraction from 0.1 to 0.5. We built a dataset of configurations by selecting 9,600 uncorrelated instants from the simulations and calculated the Minkowski functionals (volume, surface, integral mean curvature, and Euler characteristic) from which the phase of the nuclear pasta at each instant can be determined. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 479 | Deep Learning for molecular simulation and spectra calculation | Zhang, Linfeng | I will discuss some mathematical perspectives of model representation and exploration of ab initio data for generating reliable deep learning-based models that represent the interatomic potential energy surface and electronic information of complex systems. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 480 | Recurrent Neural Networks Based Integrators for Molecular Dynamics Simulations | Kadupitiya, JCS; Fox, Geoffrey; Jadhao, Vikram | We introduce and develop recurrent neural networks (RNN) based Integrators (“surrogate”) for learning MD dynamics of physical systems generally simulated with Verlet solvers. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 481 | Computing RPA adsorption enthalpies by machine learning thermodynamic perturbation theory | Rocca, Dario; Chehaibou, Bilal; Badawi, Michael; Bucko, Tomas; Bazhirov, Timur | We propose a method that couples machine learning techniques with thermodynamic perturbation theory to estimate finite-temperature properties using correlated approximations [1]. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 482 | Neural Network Potentials for Twisted Few-Layer Materials | Kucukbenli, Emine; Kaxiras, Efthimios | In this talk we present our attempt at developing such a potential via neural networks, and how the challenges highlighted above translate into practical steps during training and testing. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 483 | Developement of reliable neural network potential for metal–semiconductor interface reaction: case study for Ni silicidation | Jeong, Wonseok; Yoo, Dongsun; Lee, Kyuhyun; Han, Seungwu | We present a systematic way to build up the training set that can describe the interface reaction. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 484 | Linearized machine learning potential with high-order rotational polynomial invariants for multi-component systems | Seko, Atsuto; Tanaka, Isao | The present study proposes a formulation of linearized MLP extended to multi-component systems involving high-order rotational invariants. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 485 | Transfer learning of neural network potentials for reactive chemistry | Goodpaster, Jason | In this study, we are developing a method to train a neural network potential with high-level wavefunction theory on targeted system of interest that are able to describe bond breaking. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 486 | Insights about accelrated dynamics calculations of the acid pKa beyond biasing the coordination number collective variable | Wexler, Carlos; Guo, Jiasen; Albesa, Alberto | We studied the deprotonation of acetic acid using the ReaxFF in simulation boxes of varying sizes and observed significant size dependence of ΔG when biasing with a single CV representing the coordination number of the acetate oxygen atoms. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 487 | Multitask machine learning of collective variables for enhanced sampling of reactive molecular dynamics | Sun, Lixin; Batzner, Simon; Vandermause, Jonathan; Xie, Yu; Kozinsky, Boris | In this work, we propose a multi-task machine learning algorithm to learn collective variables (CVs) from short MD trajectories and transition path sampling, which preserves the information on state labels and potential energies. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 488 | Exploring Cucurbituril-Fentanyl Binding (and Beyond) with Parallel Biasing Methods | Leonhard, Anne; Whitmer, Jonathan | Here, we discuss new techniques for computing the binding free energy of small organic molecules to cucurbituril (CB) macrocycles (specifically, cucurbit[7]uril with fentanyl) as both a test case of intermediate complexity, and one of great potential application in sensing and remediation platforms. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 489 | Neural Network Interatomic Potentials for Water | Torres, Alberto; Pedroza, Luana; Rocha, Alexandre | In this work we employ ANNs to represent the water potential surface with DFT- and CC-quality, and compare ANNs trained at different levels of theory to discuss the accuracy of different methods in describing macroscopic properties of water under different conditions including nuclear quantum effects. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 490 | Anharmonicity in a linear chain of Lennard-Jones atoms | De La Rocha, Adrian; Munoz, Jorge | Here we present a study of the anharmonicity that arises from atoms in a linear chain interacting via the Lennard-Jones potential and a test run of a dynamic mean field theory in which the atoms only see a harmonic potential but the stiffness of the potentials depends on the configuration of the system which is determined using a machine learning classifier. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 491 | Hunting FOX: Using Fragments to Sniff Out Drug Leads for Antibiotic Discovery | Mansbach, Rachael; Leus, Inga; Mehla, Jitender; Lopez, Cesar; Walker, John; Rybenkov, Valentin; Hengartner, Nicolas; Zgurskaya, Helen; Gnanakaran, S | We approach drug repurposing by introducing an algorithm–which we term "Hunting FOX" for "Hunting Fragments Of X"–that combines a fragment-based representation with traditional machine learning to identify the most important submolecules correlating with an activity of interest. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 492 | The Self Learning Kinetic Monte Carlo (SLKMC) method augmented with data analytics for adatom-island diffusion on surfaces | Rahman, Talat | In this talk, I will present results for the diffusion kinetics of two dimensional adatoms islands in homoepitaxial and heteroepitaxial systems. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 493 | Accelerated Discovery of Dielectric Polymer Materials Using Graph Convolutional Neural Networks | Mishra, Ankit; Rajak, Pankaj; Cubuk, Ekin; Nomura, Ken-ichi; Kalia, Rajiv; Nakano, Aiichiro; Deshmukh, Ajinkya; Chen, Lihua; Sotzing, Greg; Cao, Yang; Ramprasad, Ramamurthy; Vashishta, Priya | Here, we propose a deep learning-based graph convolutional neural network (GNN) model that can identify polymer systems capable of exhibiting increased energy and power density. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 494 | Deep Learning embedding layers for better prediction of atomic forces in solids | Niv, Sivan; Gordon, Goren; Natan, Amir | We demonstrate this by the calculation of phonons in several solids and by the analysis of force derivatives in systems where we move single atoms and compare the DL predicted force derivatives to the DFT results. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 495 | A molecular dynamics study of water crystallization using deep neural network potentials of ab-initio quality | Piaggi, Pablo; Car, Roberto | We describe the complex interactions between water molecules using deep neural network potentials[1] and employ state of the art enhanced sampling methods[2] to convert reversibly liquid water into ice Ih. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 496 | Machine learning force field using decomposed atomic energies from ab initio calculations | Wang, Lin-Wang | In this talk, we will present our results using both neural network model and Gaussian process regression to represent such force fields. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 497 | Machine learning to derive quantum-informed and chemically-aware force fields to simulate interfaces and defects in hybrid halide perovskites | Larsen, Ross; Jankousky, Matthew; Vigil-Fowler, Derek; Holder, Aaron; Johnson, K. | We demonstrate a machine learning (ML) approach to predict quantum-derived atomic properties (e.g., charge, dipole moment, etc.) from descriptors of the local environment. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 498 | Active Learning of Coarse Grained Force Fields with Gaussian Process Regression | Duschatko, Blake; Vandermause, Jonathan; Molinari, Nicola; Kozinsky, Boris | We propose a novel machine learning method for automatically constructing coarse grained force fields by active learning. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 499 | External Potential Ensembles to Improve the Learning of Transferable Coarse-Grained Potentials | Shen, Kevin; Delaney, Kris; Shell, M. Scott; Fredrickson, Glenn | We demonstrate this approach by using external potential ensembles with the relative entropy optimization to parametrize highly coarse grained models of solvent mixtures from atomistic force fields. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 500 | Data-driven parameterization of coarse-grained models of soft materials using machine learning tools | Johnson, Lilian; Phelan, Frederick | Here, we combine a bottom-up coarse-grained model with a dissipative potential to obtain a chemically specific, thermodynamically consistent, and dynamically correct model. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 501 | JAX, M.D. End-to-End Differentiable, Hardware Accelerated, Molecular Dynamics in Pure Python | Schoenholz, Sam; Cubuk, Ekin | In this presentation we explore the architecture of JAX MD and its capabilities through several vignettes. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 502 | A neural network interatomic potential for molten NaCl | Li, Qingjie; Kucukbenli, Emine; Lam, Stephen; Khaykovich, Boris; Kaxiras, Efthimios; Li, Ju | In this talk, we present the application of artificial neural-network (NN) in training accurate interatomic potentials that enable fast evaluations of salt properties on desired time-and length-scales. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 503 | Simulating Aluminum Corrosion Using DFT Trained Deep Neural Network Potentials | Saidi, Wissam; Dwaraknath, Shyam | Here we demonstrate the power of a deep neural network potential (DNP) to model the stability of various phases and terminations of Al2O3 on Al. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 504 | Tensor-Field Molecular Dynamics: A Deep Learning model for highly accurate, symmetry-preserving force-fields from small data sets | Batzner, Simon; Sun, Lixin; Smidt, Tess; Kozinsky, Boris | We present a framework to learn highly accurate Machine-Learning Force-Fields from small training sets. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 505 | Using Topological Constraints to Modify Polymer Materials | Kremer, Kurt | Using Topological Constraints to Modify Polymer Materials | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 506 | Simpler is Better: How Linear Prediction Tasks Improve Transfer Learning in Chemical Autoencoders | Iovanac, Nick; Savoie, Brett | In this talk we investigate these questions using an autoencoder latent space as a latent variable for transfer learning models trained on the QM9 dataset that have been supplemented with quantum chemistry calculations. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 507 | Neural Network Based Molecular Dynamics to Study Polymers | Kuenneth, Christopher; Ramprasad, Ramamurthy | Neural network based models for molecular dynamics, the subject of this study, are capable of learning from reference quantum mechanical data. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 508 | Applications of Automatic Differentiation to Materials Design | King, Ella; Goodrich, Carl; Schoenholz, Sam; Cubuk, Ekin; Brenner, Michael | We demonstrate the power of AD in materials design by building on a seminal paper by Torquato. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 509 | Trainable Molecular Dynamics Models | Goodrich, Carl; King, Ella; Schoenholz, Samuel; Cubuk, Ekin; Brenner, Michael | We will discuss the first steps towards Trainable Molecular Dynamics Models (TMDMs): how they work, their significant potential for scientific and technological discovery, and initial discoveries of non-trivial self-assembly pathways. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 510 | Hydrogen-Oxygen Combustion: Data-Driven Generation of Quantum-Accurate Interatomic Potentials | Avila, Allan; Bertels, Luke; Mezic, Igor; Head-Gordon, Martin | We demonstrate how the programmable potentials methodology can be utilized to develop quantum accurate molecular level potentials for several intermediate reactions involved in hydrogen-oxygen combustion. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 511 | Toward optimal descriptors for accurate machine learning of flexible molecules | Vassilev Galindo, Valentin; Poltavskyi, Igor; Tkatchenko, Alexandre | Our objective is to test how the ability to accurately reproduce PES depends upon the choice of a molecular descriptor. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 512 | Towards transferable parametrization of Density-Functional Tight-Binding with machine learning | Medrano Sandonas, Leonardo; Stoehr, Martin; Tkatchenko, Alexandre | Using the QM7-X database of small organic molecules, we demonstrate that the DFTB repulsive energy can be effectively learned by means of ML-approaches including neural networks and kernel ridge regression. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 513 | Active learning of fast Bayesian force fields with mapped gaussian processes – application to stability of stanene | Xie, Yu; Vandermause, Jonathan; Sun, Lixin; Cepellotti, Andrea; Kozinsky, Boris | We present progress in implementing automated active learning workflows for training BFFs, aimed at large-scale simulations of rare event dynamics in complex materials. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 514 | Nuclear quantum delocalization enhances non-covalent intramolecular interactions: A machine learning and path integral molecular dynamics study | Sauceda, Huziel; Vassilev Galindo, Valentin; Chmiela, Stefan; Müller, Klaus-Robert; Tkatchenko, Alexandre | In this study, we present evidence that nuclear delocalization can enhance electronic and electrostatic interactions that promote localized dynamics. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 515 | Active learning identifies optimal π-conjugated peptide chemistries for optoelectronics | Shmilovich, Kirill; Ferguson, Andrew | In this work we perform active learning discovery within an embedded chemical space of pi-conjugated peptides using coarse-grained molecular dynamics simulation to discover molecules with emergent optoelectronic behavior. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 516 | A Self-consistent Artificial Neural Network Inter-atomic Potential for Li/C Systems | Shaidu, Yusuf; Lot, Ruggero; Pellegrini, Franco; Kucukbenli, Emine; de Gironcoli, Stefano | In this talk we first present a self-consistent approach to construct a neural network potential for Carbon using the PANNA code[2]. | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 517 | Active Learning Driven Machine Learning Inter-Atomic Potentials Generation: A Case Study for Hafnium dioxide | Sivaraman, Ganesh; Krishnamoorthy, Anand; Baur, Matthias; Holm, Christian; Stan, Marius; Csányi, Gábor; Benmore, Chris; Vazquez-Mayagoitia, Alvaro | We propose a novel active learning scheme to automate the configuration selection to fit the Gaussian Approximation Potential (GAP). | Session 28: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |
| 518 | Structure and Dynamics of Polyelectrolyte Solutions and Coacervates | Colby, Ralph | In semidilute unentangled solutions, dynamics are described by the Rouse model and combined with the correlation length in different ways to determine the number density of chains, which allows calculation of the number-average molecular weight using a robust method that is insensitive to the presence of salt. | Session 29: Fantastic Polyelectrolytes and How They Behave in Coacervates |
| 519 | Phase Behavior and Viscoelasticity of Polyelectrolyte Coacervates at High Salt Concentrations | Laaser, Jennifer; Morin, Frances; Puppo, Marissa; Knight, Lexi | Here, we describe a way to address this challenge using a “salt-addition” method for preparation of complex coacervates that allows us to increase the salt concentration of the coacervate without significantly changing the polymer volume fraction. | Session 29: Fantastic Polyelectrolytes and How They Behave in Coacervates |
| 520 | Fantastic Entanglements between Polyelectrolytes in Solutions | Lopez, Carlos | We study the entanglement properties of flexible and semiflexible polyelectrolytes sodium polystyrene sulfonate and sodium carboxymehtyl cellulose. | Session 29: Fantastic Polyelectrolytes and How They Behave in Coacervates |
| 521 | Structure and rheology of polyelectrolyte complex coacervates | Marciel, Amanda; Srivastava, Samanvaya; Tirrell, Matthew | Here, we present an investigation of the structure and chain conformations, and rheological properties of polyelectrolyte complex (PEC) coacervates comprising biomimetic model polyelectrolytes. | Session 29: Fantastic Polyelectrolytes and How They Behave in Coacervates |
| 522 | Fantastic Saloplastic | Schlenoff, Joseph; Yang, Mo; Digby, Zach; Akkaoui, Khalil | This talk will illustrate the concept and origin of saloplasticity and show how a “stick association” theory of polymers can be extended to PECs to predict their dynamics as a function of salt doping. | Session 29: Fantastic Polyelectrolytes and How They Behave in Coacervates |
| 523 | Decentralized reinforced learning of emergent behavior in robotic matter | Oliveri, Giorgio; Van Laake, Luuk; Overvelde, Johannes | To enable modularly scalable and autonomous soft robots we have developed a new type of soft robot that is assembled from identical 1D building blocks with embedded pneumatic actuation, position sensing and computation. | Session 30: From Responsive Matter to Actuated Structures |
| 524 | Collective behavior of BOBbots, a robotic active matter system | Li, Shengkai; Dutta, Bahnisikha; Randall, Dana; Goldman, Daniel | We introduce BOBbots (Behaving, Organizing, Buzzing Robots, named to honor the late Bob Behringer), a custom low-cost active matter system composed of disk-shaped “granular” robots. | Session 30: From Responsive Matter to Actuated Structures |
| 525 | Smarticle glider: Locomoting, spontaneous excitations in a shape changing active matter system | Vardhan, Akash; Li, Shengkai; Zhang, Yunbo; Wiesenfeld, Kurt; Goldman, Daniel | We seek to understand the mechanistic principle behind the creation of these states and their ensuing dynamics with an iterative map. | Session 30: From Responsive Matter to Actuated Structures |
| 526 | Photothermal actuation of a fluidic soft muscle | Gockowski, Luke; Seshadri, Serena; Lee, Jaejun; Sroda, Miranda; Helgeson, Matthew; Read de Alaniz, Javier; Hawkes, Elliot; Valentine, Megan | Here, we exploit a novel class of photoswitches, donor-acceptor Stenhouse adducts (DASAs), for the remote actuation of soft muscles. | Session 30: From Responsive Matter to Actuated Structures |
| 527 | Programmable Photothermal Actuation using Novel Negative Photochromic Donor-Acceptor Stenhouse Adduct (DASA) Polymers | Lee, Jaejun; Sroda, Miranda; Kwon, Younghoon; El-Arid, Sara; Seshadri, Serena; Gockowski, Luke; Hawkes, Elliot; Read de Alaniz, Javier; Valentine, Megan | We will present a synthesis pathway for chemically attaching DASA conjugates to poly(hexyl methacrylate) through norbornadiene click chemistry, and will demonstrate actuator performance. | Session 30: From Responsive Matter to Actuated Structures |
| 528 | The realm of magnetorheological elastomers: experiments, theory and instabilities | Danas, Kostas | In this talk, I will present a broad overview of our work on magnetorheological elastomers (MREs) including experiments, theory and numerical implementation. | Session 30: From Responsive Matter to Actuated Structures |
| 529 | Understanding the kinetic arrest in deswelling microgels | Nikolov, Svetoslav; Fernandez-Nieves, Alberto; Alexeev, Alexander | We use mesoscale computer simulations to model the deswelling kinetics of spherical microgels. | Session 30: From Responsive Matter to Actuated Structures |
| 530 | Tunable buckling strength of magnetically active elastomeric shells | Yan, Dong; Pezzulla, Matteo; Cruveiller, Lilian; Reis, Pedro | Here, we demonstrate the ability to actively tune the knockdown factor of pressurized spherical shells. | Session 30: From Responsive Matter to Actuated Structures |
| 531 | Tailoring magneto-mechanical properties of NdFeB particle-filled soft elastomers | Mukherjee, Dipayan; Danas, Kostas | This work investigates the possibilities of tailoring the magneto-mechanical properties of hard (permanent) magnetic NdFeB particle-filled soft magnetorheological elastomers by proposing novel microstructures. | Session 30: From Responsive Matter to Actuated Structures |
| 532 | Magnetically triggered thin-film instabilities for surface pattern control | Rambausek, Matthias; Danas, Kostas | The study under consideration is concerned with instabilities of a thin magnetic film attached to a soft (magnetic) substrate under general biaxial precompression and transverse magnetic fields leading to complex two-dimensional surface patterns. | Session 30: From Responsive Matter to Actuated Structures |
| 533 | Rheological and Electrical Percolation Behavior of Carbon Black Suspendedin Propylene Carbonate | Richards, Jeffrey; Hipp, Julie; Wagner, Norman | In this work, the microstructural origin of the rheo-electric behavior of carbon black gels and suspensions is studied. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 534 | Dielectric & Dynamic response of emergent hierarchical filler networks in polymer nanocomposites | Rishi, Kabir; Gogia, Ashish; Beaucage, Greg; Kuppa, Vikram; Tang, Anh | Dielectric & Dynamic response of emergent hierarchical filler networks in polymer nanocomposites | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 535 | Rheology and Shear-Induced Structural Evolution in Model Conductive Carbon Black Suspensions | Hipp, Julie; Richards, Jeffrey; Wagner, Norman | Rheology and Shear-Induced Structural Evolution in Model Conductive Carbon Black Suspensions | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 536 | Polyisoprene silica nanocomposites and its structure property relationship | Dhara, Deboleena; Jimenez, Andrew; Abbas, Zaid; Denn, Morton; Benicewicz, Brian; Kumar, Sanat | In this talk, we investigate the structure-property relationship of polymer grafted nanoparticles, where the grafted polymer provides a better control over the dispersion of the particles in a polymer matrix. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 537 | Microscopic Origins of Dynamic Mechanical Properties of Filled Rubber Investigated with X-ray Photon Correlation Spectroscopy | Presto, Dillon; Narayanan, Suresh; Meyer, Bryce; Meyerhofer, John; Moctezuma, Sergio; Sutton, Mark; Foster, Mark | We have used in-situ XPCS on styrene-butadiene rubber (SBR) filled with silicas of different surface chemistries under dynamic strain to probe the rearrangement of the filler network. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 538 | Probing dynamics and crosslink morphology of thermosets during cure via XPCS | Trigg, Edward; Koerner, Hilmar | A series of six epoxy systems are presented, wherein the ratio of two curing agents is systematically varied. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 539 | Influence of Graft Density on Dynamically Coupled Polymer Grafted Nanocomposites | Ehlers, Andrew; Akcora, Pinar; Ozisik, Rahmi | The PGN studied in the current work consists of a nanoparticle with grafted high-T g polymer chains in a low T g polymer matrix. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 540 | The emergence of quasi-sinusoidal nonlinearity in particle-filled polymer solutions | Xiong, Wentao; Wang, Xiaorong | The emergence of quasi-sinusoidal nonlinearity in particle-filled polymer solutions | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 541 | Single Particle Tracking of Sticky and Non-Sticky Nanoparticles in Polymer Melts | Park, Jinseok; Bailey, Eric; Composto, Russell; Winey, Karen | Single Particle Tracking of Sticky and Non-Sticky Nanoparticles in Polymer Melts | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 542 | A Coarse Grained Model for the Simulation of dynamic Properties of Filled Elastomers | Viktorova, Mariia; Hentschke, Reinhard; Karimi-Varzaneh, Hossein | We describe a modelling approach to the calculation of dynamic moduli of filled elastomers based on filler morphologies derived from the experimental interface tensions of the material’s components. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 543 | The influence of shear rate and adsorbed polymer chain flexibility on thermally stiffening nanocomposites | Gong, Chen; Akcora, Pinar; Ozisik, Rahmi | In the current study, a laboratory mixing extruder was used to process nanocomposites that were initially solution blended, as a function of shear rate and adsorbed polymer chemistry. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 544 | Understanding the Dispersion and Aggregation of fillers in Polymer Nanocomposites using Dissipative Particle Dynamics (DPD) Simulations of Polymer-Filler Blends | Gogia, Ashish; Rishi, Kabir; McGlasson, Alex; Beaucage, Greg; Kuppa, Vikram | In this research, we perform Dissipative Particle Dynamics (DPD) simulation of polymer chains with aggregated and free filler particles, varying polymer-polymer, filler-filler, and polymer-filler interaction energy, to understand the hierarchical structure and dispersion over multiple length and time-scales. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 545 | Polymer – nanocomposites at rest and under deformation: structure of the nanofillers, conformation of the chains, and related mechanical reinforcement. | Boué, François | We review work from Laboratory Léon Brillouin and associated groups, on the structure of polymer-nanoparticles composites, under deformation, in relation with mechanical properties improvement of plastics. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 546 | Quantification of dispersion for weakly and strongly correlated fillers in polymer nanocomposites | McGlasson, Alex; Rishi, Kabir; Beaucage, Greg; Chauby, Michael; Kuppa, Vikram | Quantification of dispersion for weakly and strongly correlated fillers in polymer nanocomposites | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 547 | Recent Study of Small-Angle Neutron Scattering Spectrometer Suanni on Elastomer Nanocomposites | Shui, Yue; Huang, Lizhao; Wang, Tingting; Sun, Guangai; Gong, Jian; Chen, Jie; Liu, Dong | In this report, we will discuss some applications on the polymeric materials. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 548 | Effect of Initial Dispersion State on the Structure and Property of Polymer Nanocomposites | Kim, Ga Young; Kim, So Youn | In this study, we show how the initial dispersion of the colloidal system can influence the final structure and property of the polymer nanocomposites. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 549 | Thermodynamic model for dispersion in nanocomposites. | Beaucage, Greg; Vogtt, Karsten; Rishi, Kabir; Jiang, Hanqiu; Mulderig, Andrew | This approach is demonstrated for three systems, pigments dispersed with nonionic surfactants; worm-like micelles; and condensation polymerization. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 550 | Scattering Studies on Hierarchically Self-Organized Filler Particles in Polymers | Takenaka, Mikihito; Nishitsuji, Shotaro; Hashimoto, Takeji | In this study, we investigated the self-organization of nanoparticles dispersed in polymer melts under applied mechanical energy imposed to mixtures that are composed of a bulk of the particle powder and a bulk of the polymer melt. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 551 | First principles Study of Interaction of Polymer Molecules with Flat Carbon Nanotubes | Sachdeva, Geeta; Pandey, Ravindra; Odegard, Gregory | In this talk, we present the results based on density functional theory for the composite consisted of epoxy/BMI resins and flat carbon nanotubes with an aim to provide atomistic description of the interface which determines the mechanical strength of the polymer composite. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 552 | Multiscale Modeling of Fracture in Epoxy/CNT Nanocomposites | Hollenbeck, Hayden; Wen, Chengyuan; Romero, Ralph; Ahmed, Tabassum; Genckal, Neslihan; Shirodkar, Nishant; Seidel, Gary; Cheng, Shengfeng | We have developed a multiscale modeling framework on the basis of coarse-grained molecular dynamics (CG-MD) simulations and peridynamics to study fracture initiation and propagation in epoxy/CNT nanocomposites. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 553 | Molecular Dynamics Investigation of the Structural and Mechanical Properties of Off-Stoichiometric Epoxy Resins | Jang, Chang Woon; Lawson, John | We found that the stiffness was associated with molecular packing caused by chemical cross-linking. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 554 | Deformation of Epoxy Nano-Composites | Ahuja, Suresh | Deformation of Epoxy Nano-Composites | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 555 | Effect of interface modifiers on the cure, mechanical and viscoelastic properties of hierarchical carbon nanotube composites. | Krishnamurthy, Ajay; Tao, Ran; An, Qi; Forster, Aaron | Here we aim to isolate the effect of PEI in the absence of CNTs and glass fibers and study its effect on the cure kinetics, mechanical properties and viscoelastic characteristics of the resin system. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 556 | Adhesion Strength of Block Copolymer Modified Epoxy Adhesives | Pang, Vincent; Thompson, Zachary; Joly, Guy; Bates, Frank; Francis, Lorraine | In this work, the influence of self-assembled BCP nanostructures on the adhesion strength of epoxy thermosets was evaluated. | Session 31: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 557 | Infiltration of polymers into nanoparticle packings to produce highly loaded nanocomposites | Lee, Daeyeon | In this talk, I will share our current understanding of the transport phenomena of polymers under such nanoconfinement using a combination of experimental and computational approaches. | Session 32: Highly Loaded and Morphologically Enhanced Polymer Nanocomposites |
| 558 | Biomimetic Nanocomposites | Kotov, Nicholas | Biomimetic nanocomposites exemplified by nanostructured nacre-like assemblies, provide a generalized approach to engineer materials. | Session 32: Highly Loaded and Morphologically Enhanced Polymer Nanocomposites |
| 559 | Polymer Processing at Liquid Crystal-Air Interfaces | Wei, Xiaoshuang; Bradley, Laura | In this talk, we demonstrate liquid crystal-mediated synthesis and assembly of polymer colloids at liquid crystal-air interfaces. | Session 32: Highly Loaded and Morphologically Enhanced Polymer Nanocomposites |
| 560 | Driving and manipulating polymer degradation in nanocomposites via photothermal heating of the particle | Clarke, Laura; Huang, Honglu; Firestone, Gabriel; Fontecha, Daniela; Gorga, Russell; Bochinski, Jason | Driving and manipulating polymer degradation in nanocomposites via photothermal heating of the particle | Session 32: Highly Loaded and Morphologically Enhanced Polymer Nanocomposites |
| 561 | Biological Blueprints Towards Next Generation Multiscale Composites | Kisailus, David | We discuss the mechanical properties and functionality stemming from these hierarchical features as well as how they are formed. | Session 32: Highly Loaded and Morphologically Enhanced Polymer Nanocomposites |
| 562 | Network Centrality of Heterogeneous Elastomers for Describing Mechanical Property | Amamoto, Yoshifumi; Kojio, Ken; Takahara, Atsushi; Masubuchi, Yuichi; Ohnishi, Takaaki | We found that the end-to-end distance increased with increasing the network centrality. | Session 33: Kinetics and Aggregation of Polymers in Complex Fluids and Geometries |
| 563 | Understanding aggregation and growth in a cross-linked polymer film | Curk, Tine; Luijten, Erik | To understand this degradation process, we propose a theoretical model combining existing models of nucleation and growth, as well as Ostwald ripening, with the elasticity and creep behavior of cross-linked polymers. | Session 33: Kinetics and Aggregation of Polymers in Complex Fluids and Geometries |
| 564 | Influence of particle softness on the flow properties of colloidal dispersions: A comparison of regularly and ultra-low-crosslinked microgels | Lopez, Carlos; Scotti, Andrea; Brugnoni, Monia; Bochenek, Steffen; Crassous, Jerome; Richtering, Walter | We compare the flow properties of different PNIPAM microgels: regularly crosslinked and ultra-low crosslinked (ULC) microgels. | Session 33: Kinetics and Aggregation of Polymers in Complex Fluids and Geometries |
| 565 | Electrostatics and Rheology of Unentangled Semidilute Polyelectrolyte Solutions | Chen, Guang; Perazzo, Antonio; Stone, Howard | Classical scaling theory suggests that the viscosity η for salt-free semidilute unentangled PE solutions in Θ solvents obeys the empirical Fuoss law η∼c 1/2 in the higher polymer concentration (c) regime, and η∼c 5/4 in the lower c regime. | Session 33: Kinetics and Aggregation of Polymers in Complex Fluids and Geometries |
| 566 | Patterned fluorescence photobleaching recovery on multicomponent sodium polystyrene sulfonate solutions to investigate temporal aggregrate formation. | Balding, Paul; Russo, Paul; Borrelli, Rachel | Patterned fluorescence photobleaching recovery on multicomponent sodium polystyrene sulfonate solutions to investigate temporal aggregrate formation. | Session 33: Kinetics and Aggregation of Polymers in Complex Fluids and Geometries |
| 567 | Simulating Surface-Grafted Polymers in Solvent Mixtures: Effects of Cononsolvency | Zong, Jing; Meng, Dong | In this study, we first reinforce such claim by showing that a coarse-grained soft model frequently used in studying polymers is able to reproduce the reentrant transition at the single-chain level, provided that solvents are treated explicitly. | Session 33: Kinetics and Aggregation of Polymers in Complex Fluids and Geometries |
| 568 | Humidity- and surfactant-accelerated aging in poly(vinyl alcohol)-based thin films | Majerczak, Katarzyna; Zhang, Zhenyu | This work aims to understand how relative humidity (RH) and chemical composition influence the diffusion of guest molecules in formulated polymer films replicating packaging materials for detergent products. | Session 33: Kinetics and Aggregation of Polymers in Complex Fluids and Geometries |
| 569 | Polydispersity Correction to the Order-Disorder Transition of Symmetric Diblock Copolymers Melts | Willis, James; Matsen, Mark | We find that polydispersity reduces (χN) ODT for large Ñ, but increases (χN) ODT for small Ñ. | Session 33: Kinetics and Aggregation of Polymers in Complex Fluids and Geometries |
| 570 | Thermodynamics of Binding of Charged Dendrimers to Graphene: Simulation and Theory | Gosika, Mounika; Sen, Swati; Kundagrami, Arindam; Maiti, Prabal | Thermodynamics of Binding of Charged Dendrimers to Graphene: Simulation and Theory | Session 33: Kinetics and Aggregation of Polymers in Complex Fluids and Geometries |
| 571 | Complex Viscosity of Helical and Doubly Helical Polymeric Liquids from General Rigid Bead-Rod Theory | Piette, Jourdain; Giacomin, A. Jeffrey; Kanso, Mona | In this paper, we use general rigid-bead rod theory for the most complex macromolecular architectures to date. | Session 33: Kinetics and Aggregation of Polymers in Complex Fluids and Geometries |
| 572 | The tail free discotic liquid crystal 1,2,3,4,7-pentrafluoro triphenylene: a study in structural variations | Powers, Mitch; Ellman, Brett; Portman, John; Li, Zhe; Wang, Kunlun; Guragain, Parikshit; Twieg, Robert; Bunge, Scott; Sharpnack, Lewis; Agra-Kooijman, Dena Mae; Kumar, Satyendra | In this contribution, we describe a tail free discotic liquid crystal 1,2,3,4,7-pentafluorotriphenylene (7F-TFT). | Session 33: Kinetics and Aggregation of Polymers in Complex Fluids and Geometries |
| 573 | Effects of Boundary Conditions and Alignment Methods on Liquid Crystal Performance in Microwave Devices | Nobles, Jason; Melnyk, Olha; Glushchenko, Anatoliy; Camley, Robert; Celinski, Zbigniew | As part of this effort, we are investigating a variety of the techniques used to control the initial state of the liquid crystal in a device to determine the optimum method to use with this emerging microwave technology. | Session 33: Kinetics and Aggregation of Polymers in Complex Fluids and Geometries |
| 574 | Fast Water Transport in Polyelectrolyte Brush Functionalized Nanochannels | SIVASANKAR, VISHAL SANKAR; Etha, Sai Ankit; Sachar, Harnoor; Das, Siddhartha | In this study, we show that the functionalization of nanochannel with pH-responsive polyelectrolyte (PE) brushes, which we model using newly formulated augmented Strong Stretching theory, can lead to fast electroosmotic (EOS) transport of water. | Session 33: Kinetics and Aggregation of Polymers in Complex Fluids and Geometries |
| 575 | Mechanisms of Surfactant Adsorption and Interfacial Tension Lowering for Enhanced Oil Recovery (EOR) Applications | Chung, Jaeyub; Boudouris, Bryan; Franses, Elias | We have discovered that there are two types of relevant equilibrium IFTs (EIFTs). | Session 33: Kinetics and Aggregation of Polymers in Complex Fluids and Geometries |
| 576 | Coarse-grained theory for motion of solitons and skyrmions | Long, Cheng; Selinger, Jonathan | To understand the magnitude and direction of the induced motion, we develop a coarse-grained approach to describe dynamics of skyrmions, similar to our group’s previous work on the dynamics of disclinations [2]. | Session 34: Liquid Crystals: Fields and Interfaces |
| 577 | Energy dependence of resonant x-ray scattering for the twist bend nematic phase, a helix of liquid crystals | Cao, Yu; Feng, Jun; Nallapaneni, Asritha; Arakawa, Yuki; Zhao, Keqing; Liu, Feng; Zhu, Chenhui | We examined the manifestation of resonance effects in twist bend nematic (NTB), smectic A (SmA) and crystalline phases via tender resonant X-ray scattering (TReXS) at sulfur K-edge. | Session 34: Liquid Crystals: Fields and Interfaces |
| 578 | Behavior of Superparamagnetic Microbeads in Smectic Films | Bamidele, Emmanuel; Chen, Xi; Durm, Jackson; Park, Cheol; MacLennan, Joseph; Clark, Noel | We investigate the behaviour and magnetic response of superparamagnetic, silica-coated iron oxide microbeads embedded in freely suspended films of the smectic A liquid crystal 8CB. | Session 34: Liquid Crystals: Fields and Interfaces |
| 579 | Dynamics of magnetically induced defect walls in Nematic Lenses | Karaszi, Zoltan; Rahmani, Haumed; Kenderesi, Viktor; Salamon, Peter; Buka, Agnes; Jakli, Antal | We studied nematic liquid crystal (NLC) droplets with lens-shaped free surface placed on solid substrates under magnetic field applied parallel to the solid substrate. | Session 34: Liquid Crystals: Fields and Interfaces |
| 580 | Dynamic pattern generation of topological defect arrays in nematic liquid crystals | Kim, MinSu; Serra, Francesca | [1] Here we create tunable patterns of topological defect arrays in nematic liquid crystals (LCs) that can be simply controlled by electrical waveforms. | Session 34: Liquid Crystals: Fields and Interfaces |
| 581 | Elongation of Tactoids in the presence of an electric field | Safdari, Mohammadamin; Van der Schoot, Paul; Zandi, Roya | We explain this by extending the Oseen-Frank elastic model of Kaznacheev et al. [1] and Prinsen et al. [2] to partially bipolar tactoids and evaluate the level of elongation of the tactoids as a function of the surface tension, elastic constants, volume, and electric field strength. | Session 34: Liquid Crystals: Fields and Interfaces |
| 582 | Observation of Ferroelectricity in a Thermotropic Nematic Liquid Crystal Using its Spectacular Electro-Optics | Chen, Xi; Korblova, Eva; Shao, Renfan; Radzihovsky, Leo; Glaser, Matthew; MacLennan, Joseph; Walba, David; Clark, Noel | We have synthesized and studied the literature compound RM734 [1], a polar rod shaped molecule exhibiting a typical nematic phase and a second nematic phase assigned to be a "splay nematic" state [2]. | Session 34: Liquid Crystals: Fields and Interfaces |
| 583 | Ferromagnetic Fréedericksz transition in ferromagnetic nematic filaments | Shuai, Min; Chen, Xi; Cobasko, Nathan; MacLennan, Joseph; Glaser, Matthew; Clark, Noel | We have discovered a rich variety of ferromagnetic structures, such as droplets, toroids, and filaments, which form in the isotropic background when the concentration of the nanoplates is within the isotropic-nematic phase coexistence region. | Session 34: Liquid Crystals: Fields and Interfaces |
| 584 | Electrostatically controlled surface boundary conditions in hybrid molecular-colloidal liquid crystals | Mundoor, Haridas; Senyuk, Bohdan; Almansouri, Mahmoud; Park, Sungoh; Fleury, Blaise; Wensink, Henricus; Smalyukh, Ivan | We study the influence of surface charge and ions on surface anchoring properties, with a focus on defining the behavior of anisotropic colloids dispersed in a nematic LC. | Session 34: Liquid Crystals: Fields and Interfaces |
| 585 | Cellulose Nanocrystal well alignment with addition magnetic nanoplates in weak gradient magnetic field | chen, mingfeng; Cheng, Zhengdong; Huang, Dali | Based on these, we establish a method to control the phase separation speed and the position of nematic phase, since the movement of nematic phase depends on the competition of magnetic and gravity field. | Session 34: Liquid Crystals: Fields and Interfaces |
| 586 | Application of monolayer WSe2 as the planar-alignment agent in an electro-optic liquid crystal device | Basu, Rajratan; Atwood, Lukas | Application of monolayer WSe2 as the planar-alignment agent in an electro-optic liquid crystal device | Session 34: Liquid Crystals: Fields and Interfaces |
| 587 | Topographical variations in thin liquid crystal films | Atherton, Tim; Ferris, Andrew; Rosenblatt, Charles | We present analytical and numerical theory for several surface patterns, which are compared with our experimental actualizations. | Session 34: Liquid Crystals: Fields and Interfaces |
| 588 | Microscopic look at mesogen interactions with two-dimensional nanosheets | Brown, Paul; Fischer, Sean; Kolacz, Jakub; Spillmann, Christopher; Gunlycke, Daniel | In this talk, we use density functional theory to focus on the microscopic origins of recent observations where liquid crystals are combined with two-dimensional nanosheets. | Session 34: Liquid Crystals: Fields and Interfaces |
| 589 | Nucleation and Growth of BPII Liquid Crystals on Chemically Patterned Surfaces: A Surface Anchoring Assisted BPII-Coherence Length | Li, Xiao; Park, Kangho; Martínez-González, jose; Guzman, Orlando; De Pablo, Juan; Nealey, Paul | Here, we report how to measure the correlation length of blue-phases (BPs), which are chiral liquid crystals with long-range 3D-crystalline structures and submicron-sized lattice-parameters. | Session 34: Liquid Crystals: Fields and Interfaces |
| 590 | Theory of the splay nematic phase | Rosseto, Michely; Selinger, Jonathan | Following that reasoning, we propose a structure with a 2D splay modulation of the director field, accompanied by a 2D modulation of polar order, and show that the 2D structure generally has a lower free energy than the 1D structure. | Session 35: Liquid Crystals: Phases and Transitions |
| 591 | Twisted topological defect lines in achiral nematic liquid crystal confined in glass capillaries | Zheng, Zhaofei; Velez, Jose; Beller, Daniel; Serra, Francesca | Here we report that common nonchiral thermotropic liquid crystals confined in square capillary tubes with homeotropic anchoring can show a spontaneous twist during the phase transition from smectic-A to nematic. | Session 35: Liquid Crystals: Phases and Transitions |
| 592 | Phase Transition Triggering in a Liquid Crystal Droplet | Shechter, Jake; Canas, Noe; Zhang, Rui; Mozaffari, Ali; Strain, Benjamin; Oster, Linda; Chahar, Manisha; De Pablo, Juan; Thayumanavan, S.; Ross, Jennifer | We observe a hysteresis in the SDS concentration that induces the phase transition from radial to bipolar and back as well as a fluctuation in state when the phase transition starts. | Session 35: Liquid Crystals: Phases and Transitions |
| 593 | Nanoparticle Network embedded polymer films formed using liquid crystal transition templating. | Wheeler, Alauna; Hirst, Linda | In this study we demonstrate that hollow networks of self-assembled nanoparticles can be formed in different nematic LC mixtures, compatible with polymerization. | Session 35: Liquid Crystals: Phases and Transitions |
| 594 | One pot synthesis of hollow colloidal gel | GIREESAN SUDHA, DEVIKA; Ochoa Hernandez, Jocelyn; Hirst, Linda | Here we present structural analysis using confocal and fluorescence imaging of these gels for a range of capsule sizes. | Session 35: Liquid Crystals: Phases and Transitions |
| 595 | Intertwined spontaneous helix formation in achiral bent-core liquid crystals | Martinez, Vikina; Green, Adam; Park, Cheol; Glaser, Matthew; MacLennan, Joseph; Clark, Noel | In the PAL29, the n=16 homolog, we have confirmed, using both resonant and non-resonant x-ray diffraction, as well as electro-optical methods, the existence of a phase with intertwined helices, similar to the structure recently reported by Salamonczyk and co-workers [2]. | Session 35: Liquid Crystals: Phases and Transitions |
| 596 | Transformations Between Different Self-Organized Defect Arrays at the Nematic-Smectic A Phase Transition | Beller, Daniel; Suh, Ahram; Gim, Min-Jun; Yoon, Dong Ki | We model transformations in self-organized liquid crystal defect arrays in hybrid-aligned thin films at the nematic-smectic A phase transition. | Session 35: Liquid Crystals: Phases and Transitions |
| 597 | Investigation of Thermal Properties of Itraconazole at Ultra-Fast Rates | Zapata-Hincapie, John; Pallaka, Madhusudhan Reddy; Simon, Sindee | Investigation of Thermal Properties of Itraconazole at Ultra-Fast Rates | Session 35: Liquid Crystals: Phases and Transitions |
| 598 | Coalescence Dynamics of Fluids in Two Dimensions: Merging of Islands in Freely-Suspended Smectic Films | Nguyen, Duong; Harth, Kirsten; Goldfain, Aaron; Park, Cheol; MacLennan, Joseph; Glaser, Matthew; Clark, Noel | Coalescence Dynamics of Fluids in Two Dimensions: Merging of Islands in Freely-Suspended Smectic Films | Session 35: Liquid Crystals: Phases and Transitions |
| 599 | Phase behavior and elastic response of liquid crystal mixtures in atomistic models | Shi, Jiale; Sidky, Hythem; Whitmer, Jonathan | Here, we apply advanced sampling methods in atomistic models to study both the phase behavior and elastic response of liquid crystal mixture. | Session 35: Liquid Crystals: Phases and Transitions |
| 600 | Macroscopic sheets of negative order parameter Liquid Crystal Elastomer with high dissipation and auxetic properties | Mistry, Devesh; Volpe, Ross; Traugutt, Nicholas; Yakacki, Christopher | [5] However, here we create NOP LCEs via the biaxial straining of polydomain LCEs. | Session 35: Liquid Crystals: Phases and Transitions |
| 601 | Oligomeric odd–even effect in liquid crystals. | Saha, Rony; Babakhanova, Greta; Parsouzi A.Sh, Zeinab; Rajabi, Mojtaba; Gyawali, Prabesh; Welch, Chris; Mehl, Georg H.; Gleeson, James; Lavrentovich, Oleg; Sprunt, Samuel; Jakli, Antal | In this work, we unveil multiple signatures of a new odd–even effect in liquid crystals that occurs at the larger scale of molecular moieties that by themselves express liquid crystalline behavior. | Session 35: Liquid Crystals: Phases and Transitions |
| 602 | Relative orientation of defects in smectic-C films | Tang, Xingzhou; Selinger, Jonathan | We find that the theory with elastic anisotropy gives good agreement with the experiment, and hence can describe the effects of defect orientation. | Session 35: Liquid Crystals: Phases and Transitions |
| 603 | Tying knots in liquid crystals | Tai, Jung-Shen; Smalyukh, Ivan | Here we present energetically stable, micrometer-sized knots in the chiral background of liquid crystals. | Session 35: Liquid Crystals: Phases and Transitions |
| 604 | Computational model of a Maier-Saupe field theory for nematic liquid crystals | Schimming, Cody; Vinals, Jorge | We develop a computational model based on a field theory extension of the Maier-Saupe molecular model of a uniaxial, nematic liquid crystal. | Session 35: Liquid Crystals: Phases and Transitions |
| 605 | Autonomous X-ray Scattering | Yager, Kevin; Fukuto, Masafumi; Li, Ruipeng; Doerk, Gregory; Majewski, Pawel; Noack, Marcus | This talk will cover ongoing work to develop autonomous experimentation at a synchrotron x-ray scattering beamline. | Session 36: Machine Learning and Data in Polymer Physics |
| 606 | Molecular Simulations Integrated Machine Learning Study of Bottlebrush Polymers | Joshi, Soumil; Singh, Samrendra; Deshmukh, Sanket | In this talk, I will discuss our recent coarse-grained (CG) molecular dynamics (MD) simulations study of poly(N-isopropylacrylamide) (PNIPAM; LCST= 305 K) BBPs of three different shapes: 1. | Session 36: Machine Learning and Data in Polymer Physics |
| 607 | A Transfer Learning Framework for Improving Property Prediction, Interpretability, and Chemical Discovery from Scarce Datasets | Savoie, Brett | In this talk, I will discuss a flexible transfer learning approach to address data scarcity by using chemical latent space enrichment, whereby disparate data sources are combined in joint prediction tasks. | Session 36: Machine Learning and Data in Polymer Physics |
| 608 | Optimization of organic molecules and macromolecules using machine learning | Yingling, Yaroslava | In this talk, I will discuss the application of machine learning (ML) technique for optimization of ligand functionalized nanoparticles (NPs) and biopolymers. | Session 36: Machine Learning and Data in Polymer Physics |
| 609 | Closed-loop, sequential learning for polymer systems | Reyes, Kristofer | In this talk, we explore a few applications of such closed-loop, sequential design of experiments in the study of polymer systems, ranging from the optimization of polymer emulsions for use in drug delivery, to recent work in efficient phase mapping of polymerization phenomena and even real-time optimal control in driving block-copolymer evolution. | Session 36: Machine Learning and Data in Polymer Physics |
| 610 | Machine Learning and Data in Polymer Physics Research – Interpretation of Experiments, Model Development, and Enhanced Sampling | De Pablo, Juan | In the second I will present models of biological systems – DNA and chromatin – that use machine learning to integrate experimental and computational information form a wide range of sources, and explain how the resulting information can be used to address important questions in epigenetics. | Session 36: Machine Learning and Data in Polymer Physics |
| 611 | Neural Network Accelerated Self-Consistent Field Theory | Huang, Hejin; Gadelrab, Karim; Alexander-Katz, Alfredo | In this work, we train a neural network (NN) to predict the evolving field during SCFT free energy minimization. | Session 36: Machine Learning and Data in Polymer Physics |
| 612 | Neural network for phase diagrams of polymer-containing liquid mixtures | Nakamura, Issei | In this talk, we discuss our new hidden layer that is constructed through coarse-grained mean-field theory and the scaling laws in polymer physics. | Session 36: Machine Learning and Data in Polymer Physics |
| 613 | Predicting the glass transition behaviors of polymers via integration of molecular simulations, theory, and machine learning | Xia, Wenjie; Alesadi, Amirhadi | In this work, we develop an innovative framework by integrating cheminformatics and coarse-grained molecular dynamics (MD) simulations to predict the glass transition temperature of diverse sets of hundred polymers. | Session 36: Machine Learning and Data in Polymer Physics |
| 614 | Extracting molecular mechanisms of shear-thinning of liquids at high strain rates using machine learning | Jadhao, Vikram; Kadupitiya, JCS | This talk explores the use of machine learning to probe the molecular origins of this rheological transition. | Session 36: Machine Learning and Data in Polymer Physics |
| 615 | Hybrid machine learning/materials science modeling for semi-crystalline polymer during film fabrication process | Yang, Jian; Karjala, Teresa; Mendenhall, Jonathan; Ginzburg, Valeriy; Patel, Rajen; Hamad, Fawzi; Lugo, Elva; Valavala, Pavan | In this report, we developed a new hybrid approach to combine the power of machine learning and fundamental materials science to characterize semi-crystalline PE, develop structure-property relationship and study the effect of fabrication conditions on physical properties during blown film fabrication process and to inform the design of new polymer structures. | Session 36: Machine Learning and Data in Polymer Physics |
| 616 | Developing Databases for Polymer Informatics | Tchoua, Roselyne; Hong, Zhi; Audus, Debra; Patel, Shrayesh; Ward, Logan; Chard, Kyle; De Pablo, Juan; Foster, Ian | In an effort to overcome this barrier, we developed pipelines to harness the vast quantities of valuable experimental polymer data trapped in the literature. In our first effort, we developed the largest Flory-Huggins chi parameter database using crowdsourcing and found that the burden to review papers could be lessened by training a classifier to identify promising articles. | Session 36: Machine Learning and Data in Polymer Physics |
| 617 | Data Science and Machine Learning for polymer films and beyond | Ushizima, Daniela; Noack, Marcus; Hexemer, Alexander | As a powerful example of how machine learning (ML) algorithms can streamline discovery from experimental data, scientists at the LBNL Advanced Light Source have employed Convolutional Neural Networks (CNN) [1, 2] to enable lattice structure classification using diffraction patterns, and Gaussian process regression to construct surrogate models and error functions based on the limited experimental data. | Session 36: Machine Learning and Data in Polymer Physics |
| 618 | Parameter Estimation for Spatio-Temporal Models using Bayesian Optimisation and Gaussian Processes | Clarke, Nigel; Cabral, Joao; Wilkinson, Richard; Ward, Wil; Pont, Sebastian | Instead of a computationally expensive grid-based search for the minimum loss, we adopt a Bayesian optimisation approach placing a Gaussian process over the loss, representing the function as an infinite-dimensional normal distribution that can be used to estimate it over its entire input space, with quantified uncertainty. | Session 36: Machine Learning and Data in Polymer Physics |
| 619 | Evolutionary couplings detect side-chain interactions in protein structures | Hockenberry, Adam; Wilke, Claus | We use both simulations and empirical analyses to highlight that purely backbone-based definitions of true residue–residue contacts may underestimate the accuracy of evolutionary coupling algorithms by as much as 40% and that a commonly used reference point (Cβ atoms) underestimates the accuracy by 10–15%. | Session 36: Machine Learning and Data in Polymer Physics |
| 620 | Tracking Accelerated Aging of Cross-Linked Polyethylene Pipes by Applying Machine Learning Concepts to Infrared Spectra | Hiles, Melanie; D’Amico, Joseph; Morling, Benjamin; Abbasi, Fatemeh; Grossutti, Michael; Dutcher, John | Infrared (IR) microscopy combines the chemical specificity of IR spectroscopy with the high spatial resolution of light microscopy, and we have used this technique to track variations in the degree of crystallinity and additive concentration across the wall thickness of PEX pipes. | Session 36: Machine Learning and Data in Polymer Physics |
| 621 | Protein condensates as aging Maxwell fluids | Jawerth, Louise | Here, we present our efforts to quantify these new materials as they age in vitro. | Session 37: Macromolecular Phase Separation in Biology |
| 622 | Surface Fluctuations and Coalescence of Nucleolar Droplets in the Human Cell Nucleus | Caragine, Christina; Haley, Shannon; Zidovska, Alexandra | Our study presents a noninvasive approach, using natural probes to investigate material properties of the cell as well as to understand the physical interactions between nucleoli and chromatin solution [1,3]. | Session 37: Macromolecular Phase Separation in Biology |
| 623 | Phase separation in the nucleus is limited by chromatin mechanics | Zhang, Yaojun; Lee, Daniel; Meir, Yigal; Brangwynne, Cliff; Wingreen, Ned | Here, we combine coarse-grained molecular dynamics simulations and theory of liquid-liquid phase separation to show that mechanical interactions with chromatin can constrain the size of droplets in the nucleus. | Session 37: Macromolecular Phase Separation in Biology |
| 624 | Subdiffusive Dynamics of Optogenetic Droplets Report on Local Chromatin Mechanics | Lee, Daniel; Shimobayashi, Shunsuke; Chang, Yi-Che; Strom, Amy; Wingreen, Ned; Brangwynne, Cliff | Here, we show that droplet growth dynamics are directly inhibited by chromatin. | Session 37: Macromolecular Phase Separation in Biology |
| 625 | Converting Stochastic Assembly into an Assembly Line: Non-Equilibrium Droplet Dynamics Assists Ribosome Formation | Harmon, Tyler; Julicher, Frank | We show numerically and analytically that the binding of specific rProteins to rRNA can be localized within a well-defined radial shell inside the nucleolus instead of being homogeneously distributed. | Session 37: Macromolecular Phase Separation in Biology |
| 626 | Reentrant Liquid Condensation of Ribonucleoprotein–RNA Complexes | Raju, Muralikrishna; Laghmach, Rabia; Potoyan, Davit | Using an archetypal disordered RNP, fused in sarcoma (FUS), here we employ atomistic simulations to study how RNA, a primary component of RNP granules, can modulate the phase behavior of RNPs by controlling both droplet assembly and dissolution. | Session 37: Macromolecular Phase Separation in Biology |
| 627 | Size selection of phase-separated liquid droplets in strain-stiffening elastic networks | Mao, Sheng; Haataja, Mikko; Kosmrlj, Andrej | Motivated by these observations, we developed a model to investigate the coupling between the separating liquid mixture and the elastic network. | Session 37: Macromolecular Phase Separation in Biology |
| 628 | A hydrodynamic instability drives TPX2 protein droplet formation on microtubules and leads to branching microtubule nucleation | Setru, Sagar; Gouveia, Bernardo; Alfaro-Aco, Raymundo; King, Matthew; Stone, Howard; Shaevitz, Joshua; Petry, Sabine | Using atomic force microscopy, fluorescence imaging, electron microscopy, and hydrodynamic theory, we show that the dynamics of liquid TPX2 are crucial for nucleating branched microtubules. | Session 37: Macromolecular Phase Separation in Biology |
| 629 | Motif Sequences and Intracellular Phase Separation | Weiner, Benjamin; Meir, Yigal; Wingreen, Ned | We propose a statistical physics model of IDPs to elucidate the relationship between motif sequence, the phase boundary, and the partitioning of proteins between phases. | Session 37: Macromolecular Phase Separation in Biology |
| 630 | Coupling signaling cascades to membrane criticality | Schaffner, Taylor; Machta, Benjamin | In order to create a theory that explains the interplay between signaling cascades and membrane criticality, here we present a model and Monte-Carlo simulation framework for proteins coupled to their surrounding lipid membrane using a 2D Ising model. | Session 37: Macromolecular Phase Separation in Biology |
| 631 | Wetting of Critical Membranes by Protein Droplets | Rouches, Mason; Veatch, Sarah; Machta, Benjamin | Here, we consider the underlying thermodynamics of this interaction, constructing a minimal Landau theory describing the wetting of protein droplets to a near-critical membrane. | Session 37: Macromolecular Phase Separation in Biology |
| 632 | Probing the Dynamics of Optically Induced Protein Droplets with Single-Walled Carbon Nanotubes | Higinbotham, Hugh; Coupe, Sebastian; Jung, Yoon; Fakhri, Nikta | Here, we use single-walled carbon nanotubes (SWNTs), which fluoresce in the near infrared and are photostable, to probe the local environment of optically induced protein droplets in vivo. | Session 37: Macromolecular Phase Separation in Biology |
| 633 | Measuring protein concentrations in biomolecular condensates via quantitative phase microscopy | McCall, Patrick; Kim, Kyoohyun; Wang, Jie; Fritsch, Anatol; Poznyakovskiy, Andrey; Diederich, Benedict; Kreysing, Moritz; Heintzmann, Rainer; Guck, Jochen; Alberti, Simon; Brugués, Jan; Hyman, Anthony | To address these, we use quantitative phase microscopy and optical diffraction tomography to measure the refractive index of model condensates, from which the protein concentration may be inferred. | Session 37: Macromolecular Phase Separation in Biology |
| 634 | Pollen cell walls form from modulated phases | Radja, Asja; Sweeney, Alison; Lavrentovich, Maxim | We formulated a Landau-Ginzburg free energy description of this process in which we treat the primexine concentration as a scalar field coupled to the cell membrane and calculated the equilibrium states. | Session 37: Macromolecular Phase Separation in Biology |
| 635 | Designing morphology of separated phases in multicomponent liquid mixtures | Chakraverti-Wuerthwein, Milena; Mao, Sheng; Gaudio, Hunter; Haataja, Mikko; Kosmrlj, Andrej | We developed a novel method based on graphs that enabled us to enumerate all topologically distinct morphologies of separated phases. | Session 37: Macromolecular Phase Separation in Biology |
| 636 | Microscopic Model of a Biological Condensate | Htun, Swan; Chou, Han-Yi; Sarthak, Kumar; Aksimentiev, Aleksei | Using existing structural and biochemical information, we constructed a coarse-grained model of the FUS protein. | Session 37: Macromolecular Phase Separation in Biology |
| 637 | Microstructure in biological phase transition | Bhandari, Kamal; Schmit, Jeremy | Since the condensed phase has a low density, we propose that molecules are highly aligned to form zipper structures. | Session 37: Macromolecular Phase Separation in Biology |
| 638 | Experimental determination of binodal compositions of protein and peptide solutions | Filippidi, Emmanouela; Julicher, Frank; Hyman, Anthony | We will present quantitative measurements of both branches of the binodal curves of the phase diagrams obtained via quantitative phase imaging microscopy for the protein FUS and simpler peptide sequences. | Session 37: Macromolecular Phase Separation in Biology |
| 639 | Spinodal Dynamics in Non-Equilibrium Compression of Two Self-Avoiding Polymer Chains | Zeng, Lili; Seyboldt, Rabea; Liu, Zezhou; Capaldi, Xavier; Khorshid, Ahmed; Francois, Paul; Provatas, Nikolas; Reisner, Walter | We interpret this phenomenon as a spinodal decomposition of the two polymers and rationalize it using a model based on a 1D convective Cahn-Hilliard equation, a classic model describing spinodal decomposition in driven binary systems. | Session 37: Macromolecular Phase Separation in Biology |
| 640 | Relating chemical and physical properties controlling oligonucleotide polyelectrolyte complex phase separation | Marras, Alexander; Vieregg, Jeffrey; Lueckheide, Michael; Tirrell, Matthew | Here, we present an investigation of the impact of physical and chemical properties of each polyelectrolyte on complex and micelle assembly. | Session 37: Macromolecular Phase Separation in Biology |
| 641 | Entropic localization of plasmids in nanofluidic compartments | Liu, Zezhou; Capaldi, Xavier; Zeng, Lili; Lamothe, Rodrigo; Reisner, Walter | Here, we present a nanofluidic device with compartments simulating the confinement induced by a cell membrane. | Session 37: Macromolecular Phase Separation in Biology |
| 642 | Computational Insights into Phase Separation of Multivalent Polymers | Zumbro, Emiko; Alexander-Katz, Alfredo | In this work we compare phase separation of multivalent polymers through non-specific Van der Waals interactions to phase separation through specific reactive-binding interactions. | Session 37: Macromolecular Phase Separation in Biology |
| 643 | Stable drops: the Gibbs-Thomson condition and drop dynamics | Rutenberg, Andrew; Cameron, Samuel | This talk addresses three questions for systems with small stable droplets: how does the Gibbs-Thomson condition generalize, how does Lifshitz-Slyozov-Wagner dynamics generalize, and how much of this should apply when stable drops arise from non-equilibrium processes? | Session 37: Macromolecular Phase Separation in Biology |
| 644 | Simulation Informed Thermodynamic Model for Polyampholyte Self-Coacervation with Heterogeneous Charge Distribution | Madinya, Jason; Sing, Charles | In this work we present a coarse-grained simulation model to resolve phase separation in polyampholytes with any arbitrary charge sequence. | Session 37: Macromolecular Phase Separation in Biology |
| 645 | Nematic transition and liquid-liquid phase separation in semiflexible polymers – nanoparticle mixtures | Roy, Supriya; Chen, Yeng-Long | In the present study, we used GPU-accelerated Langevin dynamics simulation to explore how polymer-NP interaction affect the isotropic-nematic (I-N) transition and microstructural modifications of a matrix of semi-flexible polymers with persistence length P=20 and contour length L=25. | Session 37: Macromolecular Phase Separation in Biology |
| 646 | Valence and Patterning of Aromatic Residues Determine the Phase Behavior of Disordered Prion-Like Domains | Holehouse, Alex; Martin, Erik; Peran, Ivan; Pappu, Rohit; Mittag, Tanja | Here, we use multipronged biophysical approaches that integrates across simulation, experiment, and theory to address this question and uncover the physical principles underlying how an archetypal PLD derived from hnRNPA1 avoids aggregation in favor of LLPS. | Session 37: Macromolecular Phase Separation in Biology |
| 647 | A Random Heteropolymer Model of Protein Aggregation | Falk, Martin; Triandafillou, Catherine; Murugan, Arvind | In this context, the phenomenon of protein aggregation is a particularly appealing subject of study. | Session 37: Macromolecular Phase Separation in Biology |
| 648 | Actin(g) on phase separation | Wiegand, Tina; Hyman, Anthony; Grill, Stephan | Our aim is to recapitulate the complex spectrum of kinetic behaviors observed for actomyosin in vivo. | Session 37: Macromolecular Phase Separation in Biology |
| 649 | Elasticity dominated small molecule migration in polymer mixtures and gels | Chakrabarti, Buddhapriya; Mukherjee, Biswaroop | We report a simultaneous phase separation and surface migration phenomena in oligomer-polymer and oligomer-gel systems following a temperature quench. | Session 37: Macromolecular Phase Separation in Biology |
| 650 | Looped liquid-liquid coexistence in protein crystallization | Glaser, Jens; Glotzer, Sharon | Here we report liquid-liquid phase separation (LLPS) with a highly asymmetric coexistence region in a computational model of rubredoxin with real molecular shape. | Session 37: Macromolecular Phase Separation in Biology |
| 651 | Intermolecular association of the variable domain of dynamin related protein 1 in crowding conditions suggests a role in dynamin assembly | Harden, James; Posey, Ammon; Bagheri, Mehran; Harwig, Megan; Kennedy, Nolan W.; Hilser, Vincent; Hill, R. Blake | This talk focuses on the behaviour of isolated VD from Drp1 isoform 1. | Session 37: Macromolecular Phase Separation in Biology |
| 652 | Model for intrinsically disordered proteins with a strong dependence of liquid-liquid phase separation on sequence | Statt, Antonia; Casademunt, Helena; Brangwynne, Cliff; Panagiotopoulos, Athanassios | In this talk, we present the phase separation behavior of different sequences of a coarse-grained model for intrinsically disordered proteins and show that they exhibit a surprisingly rich phase behavior. | Session 37: Macromolecular Phase Separation in Biology |
| 653 | Quantitative droplet FRAP based on physical principles | Hubatsch, Lars; Jawerth, Louise; Hyman, Anthony; Weber, Christoph | This results in the following improvements: we can (i) distinguish the time scales of exchange through the droplet interface (set by bulk diffusion and boundary kinetics) from diffusion inside the droplet, (ii) quantify the impact of the interface (iii) provide improved measurements for several biologically important proteins, and (iv) use our analysis framework to explore several multi-component scenarios. | Session 37: Macromolecular Phase Separation in Biology |
| 654 | Probing ATPase Dependent Physical Properties of Biological Condensates | Coupe, Sebastian; Jung, Yoon; Fakhri, Nikta | In studying how this model condensate system responds to base-pairing RNAs, ATP, and accessory proteins we will shed light on principles underlying energetic regulation of condensate fluidity. | Session 37: Macromolecular Phase Separation in Biology |
| 655 | The robust bioinformatic analysis of the protein sequences with phase behavior | Badaczewska-Dawid, Aleksandra Elzbieta; Potoyan, Davit | The long-term goal of our research is the creation of a publically accessible database that would be used by both experimentalists for designing controlled mutations and for computationally-oriented scientists for developing new modeling tools. | Session 37: Macromolecular Phase Separation in Biology |
| 656 | Effects of protein charge and charge patterning on complex coacervation for enzymatic microreactors | Zervoudis, Nicholas; Obermeyer, Allie | Effects of protein charge and charge patterning on complex coacervation for enzymatic microreactors | Session 37: Macromolecular Phase Separation in Biology |
| 657 | The role of a hidden ordered domain in controlling the material properties of RNA-protein condensates | Seim, Ian; Klotsa, Daphne; Gladfelter, Amy | By mutating specific residues in the CC, we demonstrate a range of material states in vitro, characterized by kinetic mean-field modeling of condensate formation. | Session 37: Macromolecular Phase Separation in Biology |
| 658 | The nematic feedback between cancer cells and the extracellular matrix | Sun, Bo | In this talk I will first discuss quantitative measurements of cellular response to 3D contact guidance cues, which are inevitiblly noisy and spatially heterogeneous. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 659 | Mechanical regulation of shape deformation by matrix viscoelasticity in breast tissues | Elosegui-Artola, Alberto; Gupta, Anupam; Mahadevan, L; Mooney, David | In this study, we are further looking into the role of such mechanical properties in inducing the malignant phenotype in normal mammary epithelium MCF10A cell line. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 660 | Why do rigid tumors contain soft cancer cells? | Fuhs, Thomas; Wetzel, Franziska; Fritsch, Anatol; Bi, Dapeng; Stange, Roland; Pawlizak, Steve; Kiessling, Tobias; Morawetz, Erik; Grosser, Steffen; Sauer, Frank; Lippoldt, Jürgen; Renner, Fred; Friebe, Sabrina; Zink, Mareike; Horn, Lars-Christian; Aktas, Bahriye; Bendrat, Klaus; Oktay, Maja; Niendorf, Axel; Condeelis, John; Höckel, Michael; Marchetti, M Cristina; Manning, M. Lisa; Kaes, Josef | We investigate primary samples from patients with mammary and cervical carcinomas on multiple length scales from tissue level down to single cells. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 661 | A tug of war between cell-cell and cell-ECM interaction during tumor invasion | Huang, Yu Ling; Dey, Sumit; Shiau, Carina; Wu, Cindy; Ma, Yujie; Segall, Jeffrey; Wu, MingMing | In this talk, we will present a newly developed 3D tumor model in which tumor spheroids were embedded within collagen matrix, and tumor cell dynamics are subsequently imaged and analyzed. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 662 | Understanding the crosstalk between mechanical and chemical guidance in 3D cell migration | Esfahani, Pedram; Eddy, Christopher; Kim, Jihan; Wong, Ryan; Sun, Bo | In our continuing work, we will develop a mathematical model to recapitulate our experimental observations and fully characterize the cell response to coupled chemical and mechanical cues. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 663 | The role of tissue biophysics in organ selectivity in metastasis | Tanner, Kandice | Here I discuss using optical tweezer based active microrheology to measure the mechanical cues that may influence disseminated tumor cells in different organ microenvironments. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 664 | Distinct Roles of Tumor-Associated Mutations in Collective Cell Migration | Lee, Rachel; Vitolo, Michele; Losert, Wolfgang; Martin, Stuart | By using cells with controlled mutations, we show that Ras activation and PTEN deletion lead to opposing effects on collective migration, despite both mutations being frequently found in patient tumors. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 665 | Precision of flow sensing by self-communicating cells | Vennettilli, Michael; Fancher, Sean; Hilgert, Nicholas; Mugler, Andrew | Here we derive the precision of flow sensing for two ubiquitous mechanisms: absorption of the chemical and binding/unbinding to surface receptors. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 666 | Classification of healthy and cancerous cells using optical rheology and machine learning | Morawetz, Erik; Tschodu, Dimitrij; Kaes, Josef | We use the high throughput of the OS to perform machine learning based discrimination of individual cells with a breast cancer model. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 667 | Modeling biophysical tumor-stroma interactions in 3D co-cultures of pancreatic cancer cells and pancreatic stellate cells | Struth, Eric; Celli, Jonathan | Going forward, we are leveraging this system to model and study drug delivery through fibrotic PDAC stroma and evaluate stromal depletion therapies. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 668 | Quantifying ECM micromechanical remodeling by an invading tumor | Naylor, Austin; McIntyre, David; Sun, Bo | We find that the tumor can introduce strong mechanical anisotropy as well as stiffen the ECM. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 669 | Force generation and self-organization in mitosis | Betterton, Meredith | This talk will discuss how force is generated by motors, crosslinkers, and chromosomes over time during mitosis to correctly assemble the spindle. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 670 | Intrinsic time-scales of active forces control the dynamics of soft living matter | Gradziuk, Grzegorz; Torregrosa Cortés, Gabriel; Broedersz, Chase | Living cells are crowded with active agents which consume energy and perform work on their surrounding environment, constantly keeping the system out of thermodynamic equilibrium. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 671 | Mechanical properties of intermediate filament networks under compression | Carroll, Bobby; Gandikota, Mahesh Chandrasekhar; Elbalasy, Iman; Schnauss, Joerg; Kas, Josef; Schwarz, Jennifer; Patteson, Alison | Here, we study the mechanical response of reconstituted polymer networks comprised of the intermediate filament proteins vimentin and keratin using a parallel-plate rheometer. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 672 | Cytoskeletal Regulation of Three-Dimensional Epithelial Cell Shape | Chmiel, Theresa; Gardel, Margaret | By examining the relationship between cell height, density and biological components of the actin cytoskeleton, we explore the mechanisms by which epithelial cells regulate shape and volume. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 673 | Physical limits to sensing material properties | Beroz, Farzan; Zhou, Di; Mao, Xiaoming; Lubensky, David | In this talk, I will present the limits to the precision of such constitutional sensing for sensors embedded in disordered media. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 674 | Cell shape as a window into cell state | Prasad, Ashok | Using these we show that quantifiers of cell shape and cytoskeletal texture can be used to discriminate between different cell states. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 675 | The Morphodynamics of 3D Migrating Cancer Cells | Eddy, Christopher; Wong, Ryan; Sun, Bo | Here, we physically characterize morphodynamics (the temporal fluctuations of cell shape) rather than real-space migration alone. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 676 | Switching between optimum substrate rigidity and focal adhesion reinforcement at the cell leading edge | De, Partho Sakha; De, Rumi | We have developed a theoretical model for the dynamics at the leading edge of a cell placed on a viscoelastic substrate, involving a pair of coupled reaction-diffusion equations. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 677 | Mechanics of endocytosis under large osmotic pressure | Ma, Rui; Berro, Julien | In this talk, I will discuss membrane deformations powered by a point force under the condition of high pressure and low tension, which is rarely studied but directly relevant for endocytosis in yeast cells with a cell wall. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 678 | Plasticity in vertex model of epithelial tissues | Popovic, Marko; Druelle, Valentin; Wyart, Matthieu | Motivated by this question in this work we study plastic properties of vertex model of epithelial tissues, in which mechanical properties of cells are prescribed and emerging tissue mechanics is obtained from their collective behaviour. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 679 | Loops versus lines and the compression stiffening of cells | Gandikota, Mahesh Chandrasekhar; Pogoda, Katarzyna; van Oosten, Anne; Engstrom, Tyler; Patteson, Alison; Janmey, Paul; Schwarz, Jennifer | We find for the fiber network with area-conserving loops model that the stress-strain curves are sensitive to the packing fraction and size distribution of the area-conserving loops, thereby creating a mechanical fingerprint across different cell types. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 680 | Vimentin intermediate filament biomechanics in 3D cell motility | Patteson, Alison | We propose a minimal model in which a perinuclear vimentin cage constricts along with the nucleus during motility through confining spaces, providing mechanical resistance against large strains that can damage the structural integrity of cells and their nuclei. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 681 | Confined cell migration – a dynamical systems perspective | Brückner, David; Fink, Alexandra; Schmitt, Matthew; Arlt, Nicolas; Rädler, Joachim; Broedersz, Chase | To provide such a framework, we employ a data-driven approach to infer the dynamics of cell movement, morphology and interactions of cells confined in two-state micropatterns. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 682 | Finite element simulation of a cell entering a pipette: Effects of large deformation and frictional contact | Sun, Xiaohao; Wang, Ke; Wu, HengAn; Chen, Jian; Long, Rong | Here we present a simulation approach that can continuously update the boundary condition according to the contact status as the cell enters the channel, thus enabling more accurate description of the pressure and frictional conditions. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 683 | Modeling the effect of vimentin on confined cell motility. | Gupta, Sarthak; Patteson, Alison; Schwarz, Jennifer | We have developed a biophysical model for a cell moving through various confined geometries based on Brownian dynamics. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 684 | Regulation of nuclear architecture, mechanics, and nucleocytoplasmic shuttling of epigenetic factors by cell geometric constraints | Alisafaei, Farid; Jokhun, Doorgesh Sharma; Shivashankar, GV; Shenoy, Vivek | To elucidate the physical mechanisms involved in this regulation, we developed an active 3D chemomechanical model to describe the three-way feedback between the adhesions, the cytoskeleton, and the nucleus. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 685 | Effective pressure in a dense cell monolayer and collective cell migration | Khain, Evgeniy | For a non-uniform system, I will consider the cell shift due to the gradient of the effective pressure and examine its effect on the average cell area profiles. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 686 | Effects of cell-cell adhesion on collective migration of multicellular clusters | Roy, Ushasi; Mugler, Andrew | We develop both a minimal framework based on the lattice gas model of statistical physics, as well as a more realistic framework based on the cellular Potts model. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 687 | Plasticity of cell migration resulting from mechanochemical coupling | Ghabache, Elisabeth; Cao, Yuansheng; Rappel, Wouter-Jan | We find that a sufficient decrease of the protrusion force can destabilize keratocyte-like cells, resulting in cells that employ amoeboid-like migration. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 688 | Collective Cell Migration in Wound Healing | Vazquez, Kelly; Notbohm, Jacob | Collective Cell Migration in Wound Healing | Session 38: Mechanics of Cells and Tissues Across Scales |
| 689 | Traction dynamics in collective cell migration | Saraswathibhatla, Aashrith | Recent theoretical models have emphasized cell motility force as a key driver of collective cell migration. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 690 | How does extracellular matrix rigidity affect the fluidity of an embedded spheroid? | Parker, Amanda; Marchetti, M Cristina; Manning, M. Lisa; Schwarz, J | Using a computational model, we explore how a simple mechanical interaction between a spheroid and its ECM promotes changes in the spheroid’s rigidity, morphology and the shapes of its constituent cells, as well as the ECM’s rigidity and structure. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 691 | Self-organized vasculogenesis in 3D printed mixed cell populations | Ellison, Sarah; Angelini, Thomas | Preliminary data and analysis will be presented. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 692 | Interrogating collagen mechanics at the single-molecule level | Forde, Nancy | I’ll describe what we have learned about collagen’s flexibility and stress response, how local sequence context matters, and how our work resolves some of the many contentious findings regarding collagen’s mechanics. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 693 | Mechanical response of the vitreous gel in our eyes: Results from an inhomogeneous two-fluid model | Lwin, Pancy; Franklin, Scott; Thurston, George; Ross, David; Das, Moumita | We study rheological properties of this gel by simulating it as a two-fluid model made of an inhomogeneous polymer network interacting with a fluid. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 694 | Kinetics of Cell Adhesion Through Biomimetic Glycocalyx | Jing, Yu; Cohen, Shlomi; Faubel, Jessica; Curtis, Jennifer | We introduce a biomimetic glycocalyx platform to investigate the kinetics of cell adhesion in the presence of sugar-rich interfaces. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 695 | Length regulation of epithelial cell junctions | Staddon, Michael; Cavanaugh, Kate; Munro, Edwin; Gardel, Margaret; Banerjee, Shiladitya | We propose a new theory for epithelial tissue mechanics that highlights two essential properties of intercellular junctions. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 696 | Fast Confined Dynamics in Lipid Bilayers | Gupta, Sudipta | We have investigated the molecular dynamics of complex phospholipid membranes in their fluid phases by neutron spin echo spectroscopy. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 697 | In vitro characterization and numerical simulations of red blood cell transmigration through splenic inter-endothelial slits | Garcia de Herreros, Antoni; Lu, Huijie; Peng, Zhangli; Del Alamo, Juan | To study the mechanics of RBC splenic filtration, we designed and characterized a family of microfluidic devices where a suspension of human RBCs flows through an array of channels of controlled length (L), width (W) and height (H). | Session 38: Mechanics of Cells and Tissues Across Scales |
| 698 | Nucleation and Formation of a Primary Clot in Insect Blood Probed by Magnetic Rotational Spectroscopy | Kornev, Konstantin; Aprelev, Pavel; Adler, Peter; Brasovs, Artis | Using larvae of Manduca sexta, we discovered that clot nucleation is a two-step process whereby cell aggregation is the time-limiting step followed by rigidification of the aggregate. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 699 | Microfluidic platform for label-free viability cell sorting | Chrit, Fatima Ezahra; Raj, Abhishek; Stone, Nick; Sulchek, Todd; Alexeev, Alexander | We propose a biophysical approach for cell viability sensing, enumeration, and purification that is label-free and continuous. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 700 | Simultaneous Measurement of Electrical and Mechanical Properties of Biological Cells Using a Tuning Fork-Coupled Conductive Probe | Schiller, Mark; Ivanov, Alexandra; Maci, Megi; Pontrelli, Eva; Merlo, Juan; Connolly, Timothy; Naughton, Michael | We have devised a conductive tip tuning fork probe, which is intended to simultaneously measure mechanical properties and membrane potential of a cell. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 701 | Brain Mechanics Drive Cavitation and Fracture Response | Dougan, Carey; Galarza, Sualyneth; Barney, Christopher; zheng, yue; Cai, Shengqiang; Crosby, Alfred; Peyton, Shelly | By understanding the strain rate deformation of specific areas of the brain, we aim to gain further insight into how cavitation-related events lead to irreversible damage. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 702 | Rheological properties of cellular aggregates formed by pilus mediated interactions | Kuan, Hui-Shun; Julicher, Frank; Zaburdaev, Vasily | Motivated by colonies of Neisseria gonorrhoeae bacteria, we develop a continuum theory to study cellular aggregates formed by attractive pulis mediated intercellular interactions. | Session 38: Mechanics of Cells and Tissues Across Scales |
| 703 | Optical tweezer application with Autofocusing Airy-Bessel beams | Liang, Yi; Xiang, Yinxiao; Shi, Fan | We proposed a new autofocusing beams named autofocusing Airy-Bessel beams (AABB). | Session 38: Mechanics of Cells and Tissues Across Scales |
| 704 | Controlled neighbor exchanges drive intermittency and cell streaming in epithelial tissues | Das, Amit; Bi, Dapeng | Here we introduce this important biological constraint in a vertex-based model as an intrinsic single-cell property and study how this rate-limiting process affects the mechanics and collective behavior of cells in a tissue. | Session 39: Mechanics of cells and tissues across scales |
| 705 | Mechanical Instabilities in Growing Biological Systems: Wrinkling and Branching | Kosmrlj, Andrej | In this talk I will focus on mechanical instabilities that cause the wrinkling of Vibrio cholerae bacterial biofilms and branching in developing lungs. | Session 39: Mechanics of cells and tissues across scales |
| 706 | Quasi-realistic modelling of expanding epithelial cell monolayer | Deng, Youyuan; Levine, Herbert | We propose a quasi-realistic model for this phenomenon. | Session 39: Mechanics of cells and tissues across scales |
| 707 | Symmetry breaking and axis formation in Hydra | Collins, Eva-Maria | In my talk, I will present our recent work that answers some of these questions. | Session 39: Mechanics of cells and tissues across scales |
| 708 | Configurations and dynamics of membrane-bound elastic filaments | Lough, Wilson | We discuss the mechanics of surface-bound filaments and present a collection of analytical and numerical results. | Session 39: Mechanics of cells and tissues across scales |
| 709 | Bacteria sense and respond to the mechanics of the surface to which they attach | Gordon, Vernita; Wang, Liyun; Blacutt, Jacob | Here, we examine the relationship between substrate stiffness, mechanical deformation of the bacterial cell, accumulation of bacteria on the surface, and dynamics of an intracellular signal that control biofilms development. | Session 39: Mechanics of cells and tissues across scales |
| 710 | Mechanical impacts of complex topology on epithelial cells | Yu, Sun-Min; Li, Bo; Amblard, francois; Granick, Steve; Cho, Yoon-Kyoung | In the current study, we found that strong mechanical impacts of complex topology on the epithelial system. | Session 39: Mechanics of cells and tissues across scales |
| 711 | Three-dimensional Packing of Curved Epithelia: Biology and Topology meet Physics | Gómez-Gálvez, Pedro; Vicente Munuera, Pablo; Anbari, Samira; Escudero, Luis M; Buceta Fernandez, Javier | Here we address this problem using a combination of experiments, mathematical analyses, computer simulations, and biophysical approaches. | Session 39: Mechanics of cells and tissues across scales |
| 712 | Topological analysis of multicellular structures | Skinner, Dominic; Song, Boya; Dunkel, Jörn | In this talk we introduce a topological distance between materials that needs only the coordinates of the centroid of each discrete object, and is based on the local graph structure around each centroid. | Session 39: Mechanics of cells and tissues across scales |
| 713 | Tissue-Tissue Interactions at Boundaries of Colliding Monolayers | Heinrich, Matthew; Cohen, Daniel; Kosmrlj, Andrej; Strain, Jake | Classic ‘wound healing’ studies in epithelial monolayers use a wound or barrier removal to induce and study collective migration, focusing on the migration rather than the ultimate collision and tissue healing. | Session 39: Mechanics of cells and tissues across scales |
| 714 | Patterning Potential of Cell-cell signalling Molecules in Flowing Tissue | BAJPAI, SUPRIYA; Inamdar, Mandar; Prabhakar, Ranganathan; Chelakkot, Raghunath | We present a model which accounts for contact signalling between adjacent cells and between non-adjacent neighbours through long protrusions that occur along the direction of cell polarization. | Session 39: Mechanics of cells and tissues across scales |
| 715 | Tunable thermal transport and reversible thermal conductivity switching in topologically networked bio-inspired materials | Tomko, John; Pena-francesch, Abdon; Jung, Huihun; Tyagi, Madhusudan; Allen, Benjamin; Demirel, Melik; Hopkins, Patrick | Here, we report on the ability to modulate the thermal conductivity of topologically networked materials by nearly a factor of four following hydration, through manipulation of the displacement amplitude of atomic vibrations. | Session 40: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |
| 716 | A Thermal Resistance Network Model for Heat Conduction of Amorphous Polymers | Zhou, Jun; Xi, Qing; He, Jixiong; Tsuneyoshi, Nakayama; Wang, Yuanyuan; Liu, Jun | We propose a thermal resistance network (TRN) model for TC in amorphous polymers taking into account the entanglement of molecular chains. | Session 40: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |
| 717 | Improving ductility of glassy semicrystalline polymers by pre-deformation | Smith, Travis; Razavi, Masoud; Wang, Shiqing | Our objective is to explain why crystallization can turn a ductile glassy polymer to a brittle material, as is the case for PLLA [3]. | Session 40: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |
| 718 | Low, high, and switchable thermal conductivity in soft materials | Cahill, David | We are developing frequency-domain probe beam-deflection and optical-fiber-based TDTR measurements to provide new capabilities for measurements of the thermal conductivity, effusivity and diffusivity of small volumes of soft materials. | Session 40: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |
| 719 | Making transparent, super-ductile and heat-resistant semi-crystalline polymers | Razavi, Masoud; Wang, Shiqing | We explore a molecular strategy to avoid depletion by crystallization of the polymer entanglement associated with the interchain uncrossability. | Session 40: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |
| 720 | Estimation of mechanical properties of interfaces in polymer nanocomposites using molecular dynamics | Shandilya, Abhishek; Prabhune, Prajakta; Brinson, Catherine; Sundararaman, Ravishankar | We use an iterative finite-element-based approach to extract elastic modulus variation near the interface from the molecular dynamics stress and displacement profiles, which provides a starting point for large-scale modeling of composite nanostructures from first principles. | Session 40: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |
| 721 | Thermal transport of solid polymers and polymer blends | Mukherji, Debashish | We find that there exists a maximum attainable stiffness, thus providing an upper bound of k for solid polymers. | Session 40: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |
| 722 | Abnormal Seebeck effect in doped polymer and two-band transport model | Shuai, Zhigang | We proposed a two-band transport model to explain such exotic behavior. | Session 40: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |
| 723 | Effect of polymer architecture on the gas separation performance of PIM-1 membranes | Padmanabhan, Venkat | Effect of polymer architecture on the gas separation performance of PIM-1 membranes | Session 40: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |
| 724 | Surface Segregation of Branched Chain-ends in PDMS | Marks, Monica; Kalaitzidou, Kyriaki; Gutekunst, Will | This research aims to study the surface segregation behavior of high energy, branched chain-ends within a PDMS network. | Session 40: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |
| 725 | Evidence for heterogeneous bulk melting dominating the transition of organic stable glasses | Gonzalez-Silveira, Marta; Vila-Costa, Ana; Rodríguez-Lopez, Marta; Lopeandía, Aitor; Rodriguez-Viejo, Javier | The low stability of conventional glasses, obtained by cooling down a melted material, have determined for years how we study glass dynamics, focused basically on the aging regime, i.e., performing isothermal treatments below the limiting fictive temperature (T f) of the glass, allowing the glass to evolve towards a more stable configuration. | Session 41: Molecular and Polymer Glass Dynamics |
| 726 | Solvent vapor annealing of stable glasses | Govind, Shivajee; Zhao, Haoqiang; Walsh, Patrick; Fakhraai, Zahra | We have introduced a novel and indirect method of measuring the dynamics of SG using solvent vapor annealing (SVA). | Session 41: Molecular and Polymer Glass Dynamics |
| 727 | Secondary Dynamics in Ultrastable Polystyrene Thin Films Studied by β-NMR | McKenzie, Iain; Cordoni-Jordan, Danaan; Fujimoto, Derek; Karner, Victoria; Kiefl, Robert; Levy, Philip; MacFarlane, W; McFadden, Ryan; Morris, Gerald; Pearson, Matt; Raegen, Adam; Ticknor, John; Forrest, James | We have used β-NMR to study the temperature dependence of the secondary γ-relaxation process in an ultrastable PS film and a normal PS film that was produced by rejuvenating an ultrastable film by heating to T g+25 K for 2 minutes. | Session 41: Molecular and Polymer Glass Dynamics |
| 728 | Uncovering β-relaxations in amorphous phase-change materials | Wei, Shuai; Peng, Si-Xu; Cheng, Yudong; Pries, Julian; Yu, Hai-Bin; Wuttig, Matthias | Here, instead of bulk samples, we use powder mechanical spectroscopy for powder samples to detect the prominent excess wings – a characteristic feature of β-relaxations – in a series of amorphous PCMs at temperatures below the glass transition. | Session 41: Molecular and Polymer Glass Dynamics |
| 729 | A direct static scattering evidence on the dynamic nature of glass formation process in polystyrene | Cheng, He; Jiao, Guisheng; Zuo, Taisen; Ma, Changli; Han, Zehua; Zhang, Junrong; Zhao, Junpeng; Han, Charles | A direct static scattering evidence on the dynamic nature of glass formation process in polystyrene | Session 41: Molecular and Polymer Glass Dynamics |
| 730 | Effects of aromatic side-group structure on thermal transitions of polyzwitterions | Clark, Andrew; Biswas, Yajnaseni; Asatekin, Ayse; Taylor, Morgan; Panzer, Matthew; Schick, Christoph; Cebe, Peggy | In this study we are using fast scanning calorimetry to investigate how aromatic structures in the side-group alters the glass formation of polyzwitterions. | Session 41: Molecular and Polymer Glass Dynamics |
| 731 | Rigorous analysis of the linear viscoelastic behavior of thermo-rheologically complex amorphous materials | Medvedev, Grigori; Caruthers, James | We propose a different approach where all processes have the same strength, but the corresponding relaxation times are dictated by the data. | Session 41: Molecular and Polymer Glass Dynamics |
| 732 | Relaxation processes in polymer glasses: a hierarchical approach | Olmsted, Peter; Baker, Daniel; Reynolds, Matthew; Mattsson, Johan; Masurel, Robin | Here, we present experimental results of the M-dependence of both the structural (alpha) relaxation process, which controls the glass transition, and faster (beta and gamma) secondary relaxation processes for a range of polymers of varying chain flexibility. | Session 41: Molecular and Polymer Glass Dynamics |
| 733 | Unusual Viscoelasticity in Polyrotaxane Glasses | Dikshit, Karan; Bruns, Carson | This work characterizes the viscoelastic properties of glasses made from polyrotaxanes, a class of mechanically interlocked polymers possessing a bead-on-a-string structure. | Session 41: Molecular and Polymer Glass Dynamics |
| 734 | Volume recovery and physical aging of pressure-densified glasses | Fragiadakis, Daniel; Holt, Adam; Roland, Charles | Using molecular dynamics simulations of a simplified model of TNB, we show that the effects of vitrification pressure and subsequent volume recovery and aging of the glass are comparable to experimental results for real TNB. | Session 41: Molecular and Polymer Glass Dynamics |
| 735 | Understanding aging phenomena by the free-energy-landscape approach | Odagaki, Takashi | Exploiting the free-energy-landscape (FEL) theory[1], which explains dynamic and thermodynamic properties of non-equilibrium systems in a unified frame work, I argue the physical origin of the aging phenomena for the first time. | Session 41: Molecular and Polymer Glass Dynamics |
| 736 | Lifetime of Rate Domains: Comparison of Simulations and Single-Molecule Experiments in o-Terphenyl | Kaur, Harveen; Paeng, Keewook; Kaufman, Laura; Berg, Mark | Lifetime of Rate Domains: Comparison of Simulations and Single-Molecule Experiments in o-Terphenyl | Session 41: Molecular and Polymer Glass Dynamics |
| 737 | Unified description of the Arrhenian and super-Arrhenian behavior of OTP by the excess internal energy model | Caruthers, James; Yungbluth, Jack; Medvedev, Grigori; Savoie, Brett | Unified description of the Arrhenian and super-Arrhenian behavior of OTP by the excess internal energy model | Session 41: Molecular and Polymer Glass Dynamics |
| 738 | On the Allowable or Forbidden Nature of Vapor-Deposited Glasses | Bauchy, Mathieu | Here, based on reactive molecular dynamics simulation (MD) of silica glasses, we show that, under certain conditions, vapor-deposited glasses can indeed be more stable than melt-quenched glasses. | Session 42: Molecular and Polymer Glass Structure |
| 739 | Stable polystyrene glass films through PVD and UV radiation | Yin, Junjie; Raegen, Adam; Forrest, James | In this study, we extend our capacity to make high molecular weight polystyrene stable glass by using oligomeric stable glass as a starting point. | Session 42: Molecular and Polymer Glass Structure |
| 740 | Physical vapor deposition of a polyamorphic system | Kasting, Benjamin; Beasley, Madeleine; Tracy, Megan; Ediger, Mark | Here we use PVD to investigate triphenyl phosphite (TPP), a known polyamorphic system where the second amorphous state (glacial phase) can be obtained by annealing the ordinary liquid (liquid 1) for hours slightly above its glass transition temperature (205 K). | Session 42: Molecular and Polymer Glass Structure |
| 741 | Physical properties of ultrastable computer-generated glasses | Berthier, Ludovic | In this talk, we show that this discovery has allowed a deeper understanding of the rheological, thermodynamic and thermal properties of amorphous solids. | Session 42: Molecular and Polymer Glass Structure |
| 742 | Effects of internal degrees of freedom on simulated vapor deposited glass films | Moore, Alex; Walsh, Patrick; Fakhraai, Zahra; Riggleman, Robert | Thus far, we suggest that molecules exhibiting greater entropy in their supercooled liquid state create more stable PVD glass films. | Session 42: Molecular and Polymer Glass Structure |
| 743 | Anisotropy of extremely monodisperse polymer stable glass thin films | Raegen, Adam; Yin, Junjie; Zhou, Qi; Forrest, James | Using our recently demonstrated technique for making polymer stable glasses, we present an experimental study of extremely monodisperse, ultrastable polymeric/oligomeric thin films. | Session 42: Molecular and Polymer Glass Structure |
| 744 | Stability dependence of local elastic inhomogeneities of amorphous solids | Shakerpoor, Alireza; Flenner, Elijah; Szamel, Grzegorz | In this work, we studied the interplay between the stability and the fluctuations in the local elastic constants for a wide range of stabilities. | Session 42: Molecular and Polymer Glass Structure |
| 745 | Strong elasticity anisotropy in molecular glasses | Wang, Zuyuan; Cang, Yu; Fytas, George; Bishop, Camille; Ediger, Mark | In this work, we use micro-Brillouin light spectroscopy to determine the elastic stiffness tensors of three glass films of itraconazole vapor-deposited at substrate temperatures ( T sub) of 330, 315, and 290 K, respectively. | Session 42: Molecular and Polymer Glass Structure |
| 746 | High Stability of Ultrathin Vapor Deposited Molecular Glasses | Jin, Yi; Zhang, Yue; Wolf, Sarah; Zhang, Aixi; Govind, Shivajee; Woods, Connor; Samanta, Subarna; Zhernenkov, Mikhail; Freychet, Guillaume; Fakhraai, Zahra | Previous studies demonstrate that a mobility gradient exists within organic glass films, where molecules at or close to the free surface are more mobile than those in the bulk. | Session 42: Molecular and Polymer Glass Structure |
| 747 | Over what length-scale can the substrate perturb the structure of a vapor-deposited organic glass? | Bagchi, Kushal; Deng, Chuting; Bishop, Camille; Li, Yuhui; Jackson, Nicholas; Toney, Michael; Yu, Lian; De Pablo, Juan; Ediger, Mark | Here we study, with grazing incidence x-ray scattering, the structure of vapor-deposited glasses of molecular glass former DSA-Ph as a function of film thickness. | Session 42: Molecular and Polymer Glass Structure |
| 748 | Molecular Orientation Depth Profiles from Resonant Soft X-ray Reflectivity | Thelen, Jacob; Bagchi, Kushal; Bishop, Camille; Mukherjee, Subhrangsu; Gann, Eliot; Kline, R. Joseph; Ediger, Mark; DeLongchamp, Dean | We use vapor-deposited films of tris(4-carbazoyl-9-ylphenyl)amine (TCTA) as a model system to develop soft X-ray techniques to extract molecular orientation from organic thin films. | Session 42: Molecular and Polymer Glass Structure |
| 749 | Molecular dynamics simulation for investigation of Boson peak in a polymer system | Koyama, Akira; Fukao, Koji; Yamamoto, Takashi | We performed a molecular dynamics simulation to investigate Boson peak (BP) in a united atom polyethylene system. | Session 42: Molecular and Polymer Glass Structure |
| 750 | The effect of molecular architecture on the physical properties of supercooled liquids studied by MD simulations. Density scaling and its relation to the equation of state | Koperwas, Kajetan; Andrzej, Grzybowski; Paluch, Marian | Given this problem into account, we project new model systems, which in contrast to the simple-liquids exhibit structural anisotropy, and we examine the effect of molecular anisotropy on the dynamic and thermodynamic properties of the material. | Session 42: Molecular and Polymer Glass Structure |
| 751 | Computational Reverse-Engineering Analysis for Scattering Experiments (CREASE) on Amphiphilic Block Polymer Solutions | Jayaraman, Arthi; Beltran, Daniel; Wessels, Michiel | In this talk we will present a new computational method titled ‘Computational Reverse-Engineering Analysis for Scattering Experiments’ or CREASE to interpret the intensity profiles obtained from small angle neutron scattering done on amphiphilic polymer solutions. | Session 43: Morphology Characterization: Frontier of Scattering and Microscopy |
| 752 | Feature Engineering for Small-Angle Scattering Model Selection | Wang, Yuke; Martin, Tyler | The ultimate goal of this project is to formalize feature vector design for small-angle scattering, thereby enabling the creation of bespoke machine-learning models. | Session 43: Morphology Characterization: Frontier of Scattering and Microscopy |
| 753 | Identification of Frank-Kasper Phases in Conformationally Asymmetric Linear Block Copolymer Self-assembly | Jeon, Seungbae; Jun, Taesuk; Jo, Seongjun; Ahn, Hyungju; Lee, Byeongdu; Ryu, Du Yeol | In this work, polydimethylsiloxane- b-poly(2,2,2-triflouroethyl acrylate)s (PDMS- b-PTFEAs) were designed using flexible silicon-containing blocks and rigid fluorine-containing blocks to produce linear BCPs with a high conformational asymmetry. | Session 43: Morphology Characterization: Frontier of Scattering and Microscopy |
| 754 | Combining Advanced Experimental Methods to Characterization of Polymer Nanocomposites | Winey, Karen | This talk will highlight examples from our studies of polymer nanocomposites that have combined methods to develop detailed and quantitative descriptions of these complex polymer systems. | Session 43: Morphology Characterization: Frontier of Scattering and Microscopy |
| 755 | Deformation Mechanics during Drawing of Ultra-High Molecular Weight Polyethylene Fibers | Henry, Christopher; Palmese, Giuseppe; Alvarez, Nicolas | In this study we use a modified extensional rheometer (VADER 1000) to perform the drawing process on a series of UHMWPE fibers spun at Drexel. | Session 43: Morphology Characterization: Frontier of Scattering and Microscopy |
| 756 | 3D Structure of Grain Boundaries in Tubular Network Block Copolymers | Feng, Xueyan; Suarez, Amanda; Ong, Derrick; Yang, Kaiqi; Guo, Hua; Thomas, Edwin | Here, we examine GBs in a polystyrene-b-polydimethylsiloxane double gyroid system using high fidelity 3D reconstructions made by Slice and View scanning electron microscopy (SVSEM). | Session 43: Morphology Characterization: Frontier of Scattering and Microscopy |
| 757 | Local density and free volume inhomogeneities govern transport properties in reverse osmosis membranes | Geitner, Michael; Culp, Tyler; Wilbur, Jeffrey; Jons, Steven; Kumar, Manish; Gomez, Enrique | Tomogram intensity analysis revealed the nanometer-scale density and free volume distributions, used in conjunction with the 3D polyamide models to model water transport properties in such materials. | Session 43: Morphology Characterization: Frontier of Scattering and Microscopy |
| 758 | Three-Dimensional Imaging the Crystalline Structure of Polypeptoid Nanosheet with Atomic Resolution | Jiang, Xi; Xuan, Sunting; Li, Nan; Prendergast, David; Zuckermann, Ronald; Balsara, Nitash | Our approach is robust and enable direct visualization of the arrangement of polypeptoid backbones and side chains in crystalline nanosheets. | Session 43: Morphology Characterization: Frontier of Scattering and Microscopy |
| 759 | Pushing the resolution limits for imaging conjugated polymers in the transmission electron microscope | Kuei, Brooke; Gomez, Enrique | We have characterized beam damage in poly(3-hexylthiophene) (P3HT), poly(3-dodecylthiophene-2,5-diyl) (P3DDT), and poly[(5,6-difluoro-2,1,3-benzothiadiazol-4,7-diyl)-alt-(3,3’’’-di(2-octyldodecyl)-2,2’;5’,2’’;5’’,2’’’-quaterthiophene-5,5’’’-diyl)] (PffBT4T-2OD) via electron diffraction and electron energy-loss spectroscopy (EELS). | Session 43: Morphology Characterization: Frontier of Scattering and Microscopy |
| 760 | Observation of Elongated Nano Domains in Organic Photovoltaic Active Layers with Electric Field Treatment using Cross-Sectional Scanning Tunneling Microscopy and Spectroscopy. | Dulal, Rabindra; Iyer, Akshay; Ghumman, Umar; Munshi, Joydeep; Wang, Aaron; Balasubramanian, Ganesh; Chen, Wei; Chien, Te-Yu | Observation of Elongated Nano Domains in Organic Photovoltaic Active Layers with Electric Field Treatment using Cross-Sectional Scanning Tunneling Microscopy and Spectroscopy. | Session 43: Morphology Characterization: Frontier of Scattering and Microscopy |
| 761 | Directly Visualizing Conformations of Bottlebrush Polymers in Bulk Films using Super-Resolution Optical Microscopy | Chan, Jonathan; Kordon, Avram; Qiang, Zhe; Wang, Muzhou | In this work, we directly visualize individual bottlebrush polymers in a bulk environment populated by other bottlebrushes, by mixing dilute quantities of fluorescently-labeled chains with unlabeled polymers and imaging through super-resolution optical microscopy (SROM). | Session 43: Morphology Characterization: Frontier of Scattering and Microscopy |
| 762 | Kinetically Controlled Morphology in Copolymer-based Hydrogels Crosslinked by Crystalline Nanodomains Determines Efficacy of Ice Inhibition | Sepulveda-Medina, Pablo; Wang, Chao; Vogt, Bryan | Kinetically Controlled Morphology in Copolymer-based Hydrogels Crosslinked by Crystalline Nanodomains Determines Efficacy of Ice Inhibition | Session 43: Morphology Characterization: Frontier of Scattering and Microscopy |
| 763 | Morphological Investigations of Anion-Conducting Polymer-Catalyst Interface | Buggy, Nora; Du, Yifeng; Kuo, Mei-Chen; Coughlin, Bryan; Herring, Andrew | Morphological Investigations of Anion-Conducting Polymer-Catalyst Interface | Session 43: Morphology Characterization: Frontier of Scattering and Microscopy |
| 764 | Polymer Morphology Measurement by Polarized Resonant Soft X-ray Scattering | DeLongchamp, Dean; Gann, Eliot; Mukherjee, Subhrangsu | I will describe our approach to polarized resonant soft X-ray scattering (P-RSoXS), which combines principles of soft X-ray spectroscopy, small-angle scattering, real-space imaging, and molecular simulation to produce a molecular scale structure measurement for soft materials and complex fluids. | Session 44: Morphology Characterization: Resonant X-ray Scattering |
| 765 | 12-ID – Soft Matter Interfaces (SMI) – A new resonant tender x-rays scattering Beamline at NSLS II | Freychet, Guillaume | In the presentation, I will give a brief overview of the scattering techniques and instruments available at the new, high-brightness, NSLS-II synchrotron to study soft and biomaterials and then present the detailed design, parameters and the status of the Soft Matter Interfaces (SMI) beamline. | Session 44: Morphology Characterization: Resonant X-ray Scattering |
| 766 | Molecular orientation in polyamide reverse osmosis membranes revealed by polarized resonant soft x-ray scattering | Beaucage, Peter | Using polarized resonant soft x-ray scattering, a uniquely sensitive probe of molecular orientation and structure, we observe a striking degree of polarization-induced anisotropy in both commercial and model polyamide films. | Session 44: Morphology Characterization: Resonant X-ray Scattering |
| 767 | Label-free characterization of aqueous molecular micelle nanostructure and dynamics via in-situ RSoXS | McAfee, Terry; Collins, Brian; Cordova, Isvar; Wang, Cheng; Ferron, Thomas; Pickett, Phillip | Here we demonstrate a novel technique capable of such measurements based on Resonant Soft X-ray Scattering (RSoXS), which is uniquely capable of probing organic materials using their intrinsic chemical bonds rather than laborious and potentially disruptive labeling. | Session 44: Morphology Characterization: Resonant X-ray Scattering |
| 768 | Probing Buried Chemical Profiles in Novel EUV Resists with Energy-Tunable X-Rays | Cordova, Isvar; Long, Luke; Freychet, Guillaume; Wang, Cheng; Naulleau, Patrick | 1,2 In this work, we show how resonant scattering contrast can harness spatially distributed chemical heterogeneities within exposed resist in order to probe their buried profile. | Session 44: Morphology Characterization: Resonant X-ray Scattering |
| 769 | Revealing Strain-Induced Conjugated Polymer Behaviors with Soft X-Ray Scattering and Spectroscopy | Zhong, Wenkai; Su, Gregory; Hu, Qin; Liu, Feng; Yang, Wanli; Russell, Thomas; Wang, Cheng | Here, we developed a beamline setup that can be capable of probing the bulk- and surface-sensitive data of polymer thin films during tensile test using soft x-ray. | Session 44: Morphology Characterization: Resonant X-ray Scattering |
| 770 | Polarized resonant soft X-ray scattering reveals local chain orientation in polymer-grafted nanoparticles | Mukherjee, Subhrangsu; Streit, Jason; Vaia, Richard; DeLongchamp, Dean | Here we show the measurement of local chain orientation in a PS-Au PGN system using polarized resonant soft X-ray scattering. | Session 44: Morphology Characterization: Resonant X-ray Scattering |
| 771 | Combining spectroscopy with DFT for optical models of polarized RSoXS to reveal molecular alignment in nanostructures | Murcia, Victor; Collins, Brian | We have developed a model that combines angle-dependent XAS with density functional theory (DFT) to algorithmically create a biaxial optical tensor for molecules. | Session 44: Morphology Characterization: Resonant X-ray Scattering |
| 772 | Control of solvent aggregation to impact active layer morphology and enhance performance in non-fullerene organic solar cells | Zhang, Guoyan; Rongpipi, Sintu; Kuei, Brooke; Gomez, Enrique | Recently, we have found that volatile solvent additives can also improve the performance of organic solar cell fabricated with solution-processed non-fullerene acceptors, including Y6 to achieve device efficiencies in excess of 10%. | Session 44: Morphology Characterization: Resonant X-ray Scattering |
| 773 | Controlling Ionomer Phase Separation Through Side-Chain Engineering | Su, Gregory; Cordova, Isvar; White, William; Lindell, Matthew; Yandrasits, Michael; Renna, Lawrence; Feng, Jun; Ardo, Shane; Wang, Cheng; Kusoglu, Ahmet | Herein, we show two strategies to control phase-separation and domain spacing in perfluorinated ionomers, and resonant X-ray scattering is used to provide enhanced contrast and chemical sensitivity to decipher nanoscale morphology. | Session 44: Morphology Characterization: Resonant X-ray Scattering |
| 774 | Sandwich Layering in Binary Colloidal Films During Evpaorative Drying | Liu, Weiping; Carr, Amanda; Routh, Alexander; Yager, Kevin; Bhatia, Surita | In this talk, I will present our recent results from microbeam small-angle X-ray scattering (SAXS) on films prepared from binary colloidal dispersions containing large and small particles of varying size and initial volume fraction. | Session 45: Non-equilibrium Dynamics of Film Formation During Drying |
| 775 | Illuminating the dynamics of drying suspensions in droplets and films | Sprakel, Joris | We show how LSI can be used to pinpoint the coating open time and moment of film formation, give insight into subsurface transport and the emergence and propagation of cracks. | Session 45: Non-equilibrium Dynamics of Film Formation During Drying |
| 776 | Drying Process in Films of Nanoparticle Suspensions and Polymer Solutions | Cheng, Shengfeng | I will describe our efforts using large scale molecular dynamics (MD) simulations to study the drying process of colloid suspensions, polymer solutions, and their mixtures. | Session 45: Non-equilibrium Dynamics of Film Formation During Drying |
| 777 | Stratification in Drying Colloidal Films: A competition between diffusion, evaporation and diffusiophoresis | Rees-Zimmerman, Clare; Routh, Alexander | To understand stratification in drying coatings, one dimensional drying of bi-disperse mixtures has recently been the subject of intense theoretical and experimental study. | Session 45: Non-equilibrium Dynamics of Film Formation During Drying |
| 778 | The role of hydrodynamic interactions in models and simulations of drying | Howard, Michael; Statt, Antonia; Panagiotopoulos, Athanassios | Here, I will highlight two examples from our recent work that clearly demonstrate the important role of hydrodynamic interactions in nonequilibrium models of drying. | Session 45: Non-equilibrium Dynamics of Film Formation During Drying |
| 779 | Electro-reflectance study of low-voltage turn-on in triplet fusion OLED materials | Engmann, Sebastian; Bittle, Emily; Richter, Lee; Gundlach, David | In this presentation we will present electro-reflection (ER) studies that elucidate the built-in potentials in 2 prototypical OLED devices based on Rubrene and DiFTES-ADT as the emitting layer. | Session 46: Organic Electronics: Charge Transport and Theory |
| 780 | The rationale behind the acceptor-donor-acceptor chemical design of non-fullerene acceptors | Markina, Anastasia; Laquai, Frederic; Andrienko, Denis | We explain why excitons dissociation into charge-transfer (CT) states, and the subsequent CT state splitting into charge-separated (CS) states, are efficient in NFAs-based solar cells. | Session 46: Organic Electronics: Charge Transport and Theory |
| 781 | Engineering Diffusion of Charge-Transfer States at Organic Semiconductor Heterojunctions | Concannon, Nolan; Zhang, Tao; Holmes, Russell | In this work, we examine CT state diffusion in donor-acceptor mixtures via photoluminescence quenching methods. | Session 46: Organic Electronics: Charge Transport and Theory |
| 782 | First-Principles Theory for Understanding Excitons in Stacked Organic Assemblies | Sharifzadeh, Sahar | Here, we utilize first-principles theory to investigate the optoelectronic and vibrational properties of stacks of functionalized PTCDI DNA base surrogates as a model system to study inter- and intra-molecular interactions. | Session 46: Organic Electronics: Charge Transport and Theory |
| 783 | Quantum Yield Enhancement of BDMO-PPV During Photo-Degradation | Deutsch, Matthew; Park, Heungman | Using photoluminescence spectroscopy, infrared spectroscopy, and light scattering measurements we intend to define the physical and chemical processes behind the photo-degradation of BDMO-PPV. | Session 46: Organic Electronics: Charge Transport and Theory |
| 784 | Photospintronics- Light-controlled spin transport in hybrid chiral oligopeptide-nanoparticle structures | Roy, Rupshali | Photospintronics- Light-controlled spin transport in hybrid chiral oligopeptide-nanoparticle structures | Session 46: Organic Electronics: Charge Transport and Theory |
| 785 | Morphology-Dependent Triplet Exciton Diffusion in Vapor Deposited Pentacene Thin Films | Shi, Kaicheng; Curtin, Ian; Healy, Andrew; Zhang, Tao; Blank, David; Holmes, Russell | Morphology-Dependent Triplet Exciton Diffusion in Vapor Deposited Pentacene Thin Films | Session 46: Organic Electronics: Charge Transport and Theory |
| 786 | Polaronic effects and charge transport in donor-acceptor semiconducting polymers | Wang, Xiao; Register, Leonard; Dodabalapur, Ananth | We invoke the statistical distribution of carrier free paths and consider the carriers with small free paths as effectively localized due to strong scattering. | Session 46: Organic Electronics: Charge Transport and Theory |
| 787 | Switching dynamics in Croconic Acid thin film | Jiang, Xuanyuan; Buragohain, Pratyush; Poddar, Shashi; Lu, Haidong; Gruverman, Alexei; Xu, Xiaoshan | And the KAI domain growth model is used to fit with this switching dynamic behavior. | Session 46: Organic Electronics: Charge Transport and Theory |
| 788 | Self-assembled monolayer formation of linear molecules onto a FCC(111) surface | Cisternas, Eduardo; Dos Santos, Gonzalo; Flores, Marcos; Vogel, Eugenio; Ramirez-Pastor, Antonio Jose | By performing computational calculations based on the density functional theory, we have obtained interaction energies for different configurations of two adsorbed molecules over a Au(111) surface. | Session 46: Organic Electronics: Charge Transport and Theory |
| 789 | Controlling energy levels and Fermi level en route to fully tailored energetics in organic semiconductors | Warren, Ross; Privitera, Alberto; Kaienburg, Pascal; Lauritzen, Andreas; Thimm, Oliver; Nelson, Jenny; Riede, Moritz | Here, we combine two approaches from band engineering and molecular doping to demonstrate controlled shifts in ionisation potential and Fermi level of an organic thin film. | Session 46: Organic Electronics: Charge Transport and Theory |
| 790 | Charge and Ion Transport in Radical Polymer-based Organic Electrochemical Transistors | Boudouris, Bryan; Kim, Ho Joong | Here, we report on the application of a specific high-performance radical polymer, poly(4-glycidyloxy-2,2,6,6-tetramethylpiperidine-1-oxyl) (PTEO), as the active layer component in an electrolyte-gated organic electrochemical transistor (OECT) device structure. | Session 47: Organic Electronics: Electrochemical Transistors and Doping |
| 791 | Quantifying the Energetics of Ion Injection into Mixed Ionic/Electronic Conductors | Flagg, Lucas; Bischak, Connor; Javier, Ramsess; Ginger, David | Here we use kinetics derived from temperature dependent spectroelectrochemistry measurements to extract the activation energy of ion injection into a polymer semiconductor. | Session 47: Organic Electronics: Electrochemical Transistors and Doping |
| 792 | Counter-ion exchange as a tool to modulate polaron delocalization and temperature stability of doped polymeric semiconductors | Thomas, Elayne; Peterson, Kelly; Rawlings, Dakota; Segalman, Rachel; Chabinyc, Michael | We utilize a method of counter-ion exchange using the polymeric semiconductor PBTTT-C 14 to deconvolute the effects of ionic/polaronic interactions with the electrical properties of doped semiconducting polymers. | Session 47: Organic Electronics: Electrochemical Transistors and Doping |
| 793 | The role of counter ion structure on the spatial distribution and molecular configuration of charge carriers in solid state electrochemically doped conjugated polymers | Rawlings, Dakota; Segalman, Rachel; Chabinyc, Michael | We employ an organic electrochemical transistor with a cation tethered polymeric ionic liquid (PIL) as the gate dielectric, where the size and structure of the mobile anionic counterion in the PIL can be varied to modulate the counterion that is associated to charge carriers in the semiconductor. | Session 47: Organic Electronics: Electrochemical Transistors and Doping |
| 794 | Understanding the Working Mechanism of Organic Electrochemical Transistors | Kaphle, Vikash; Paudel, Pushpa; Lussem, Bjorn | Understanding the Working Mechanism of Organic Electrochemical Transistors | Session 47: Organic Electronics: Electrochemical Transistors and Doping |
| 795 | Bio-Sensors Based on Organic Electrochemical Transistors | Paudel, Pushpa; Kaphle, Vikash; Dahal, Drona; Radha Krishnan, Raj Kishen; Lussem, Bjorn | Here, we study the working mechanism of OECT based neurotransmitter (Acetylcholine and Glutamate) and Glucose sensors. | Session 47: Organic Electronics: Electrochemical Transistors and Doping |
| 796 | A flexible complementary logic circuit built from two identical organic electrochemical transistors | Travaglini, Lorenzo; Micolich, Adam; Cazorla, Claudio; Zeglio, Erica; Lauto, Antonio; Mawad, Damia | 2 In this study, we build a complementary logic circuit on a flexible substrate with two OECTs having one material as the active channel. | Session 47: Organic Electronics: Electrochemical Transistors and Doping |
| 797 | Humidity-Dependent Mixed Ionic-Electronic Conduction in Polythiophene-Derived Polyelectrolytes | Grocke, Garrett; Dong, Ban; Patel, Shrayesh | This work reports the influence of humidity on the structure and conduction of a series of poly[3-(potassium- n-alkanoate) thiophene]s in the thin film regime. | Session 47: Organic Electronics: Electrochemical Transistors and Doping |
| 798 | Charge Transport, Morphological Properties and Cooling Performance of Functionally Graded Semiconducting Polymer Thin Films as Organic Thermoelectrics | Ma, Tengzhou; Dong, Ban; Strzalka, Joseph; Patel, Shrayesh | In this work, we utilize the facile processability to modulate electronic properties through molecular doping of conjugated polymers to fabricate and characterize FG thin films. | Session 47: Organic Electronics: Electrochemical Transistors and Doping |
| 799 | Modulating Spin Concentrations in Self-Doped Organic Molecules | Powell, Daniel; Whittaker-Brooks, Luisa | N-type doping methods in organic systems typically combine small ionizable species with a semiconductor scaffold in solution before casting the pair into films. | Session 47: Organic Electronics: Electrochemical Transistors and Doping |
| 800 | Bio-sourced Eumelanin Pigments: Charge Transport Properties and Beyond | Reali, Manuel; Gouda, Abdelaziz; Santato, Clara | The amorphous semiconductor model (ASM) for eumelanin, proposed in the 70s after the observation of an electrical resistive switching of wet melanin pellets 11 , has been recently questioned by proposing mixed electronic/protonic and proton membrane models 8,9,12. | Session 47: Organic Electronics: Electrochemical Transistors and Doping |
| 801 | Evaluation of environmental effects on the performance of 2,8-difluoro 5,11-bis(triethylsilylethynyl) anthradithiophene thin-film transistors | Jagoo, Zafrullah; Lamport, Zachary; Jurchescu, Oana; McNeil, Laurie | The study was conducted using a bottom-gate bottom-contact transistor with 2,8-difluoro 5,11-bis(triethylsilylethynyl) anthradithiophene (diF-TES ADT) as the active layer. | Session 47: Organic Electronics: Electrochemical Transistors and Doping |
| 802 | Bio-sourced, potentially biodegradable materials for fast response moisture sensors | Gouda, Abdelaziz; Reali, Manuel; Santato, Clara | Herein, we investigate DHI-melanin and DHI-DHICA melanin thin films, spin coated and polymerized on technologically relevant and potentially biodegradable substrates, as active layers for fast response moisture sensors. | Session 47: Organic Electronics: Electrochemical Transistors and Doping |
| 803 | Effects of Molecular Weight and Annealing on Charge Carrier Concentration in Thin PANI-CSA Films | Agarwal, Arun; Panda, Siddhartha | Effects of Molecular Weight and Annealing on Charge Carrier Concentration in Thin PANI-CSA Films | Session 47: Organic Electronics: Electrochemical Transistors and Doping |
| 804 | Effects of concentration and local structure on charge trapping in polymer electrets with amine-based substituents. | Plunkett, Evan; Zhang, Qingyang; Chi, Chen; Katz, Howard; Reich, Daniel | We use amine-based moieties in thin film polystyrene dielectrics to modify electron and hole trap states and densities. | Session 47: Organic Electronics: Electrochemical Transistors and Doping |
| 805 | Advances in Non-Fullerene Organic Photovoltaics | Jenekhe, Samson | In this talk I will discuss our work in both of the main classes of OPV devices: (i) all-polymer solar cells (all-PSCs) composed of both donor and acceptor polymers; and (ii) blends of a small-molecule non-fullerene acceptor (NFA) with a donor polymer. | Session 48: Organic Electronics: Microstructure and Mechanical Property |
| 806 | Revealing the Microstructure of the Active Layer of Ternary Organic Solar Cells using Energy-Filtered TEM | Ayhan, Ismail Alperen; Gomez, Enrique | Here, we demonstrate high-efficiency devices by combining the organic semiconductors with complementary light absorption, using PTB7-Th as donor, and IDIC, COi8DFIC, Eh-IDTBR, and O-IDTBR as acceptors. | Session 48: Organic Electronics: Microstructure and Mechanical Property |
| 807 | Solution Processed Organic and Inorganic Transistors – Application in Inverter Circuits | Barron, John; Pickett, Alec; Glaser, James; Guha, Suchismita | Solution Processed Organic and Inorganic Transistors – Application in Inverter Circuits | Session 48: Organic Electronics: Microstructure and Mechanical Property |
| 808 | Electric field-induced second harmonic generation imaging of organic thin-film devices | BHATTACHARYA, PAYAL; Ostroverkhova, Oksana; Yu, Ping; Guha, Suchismita | Electric field-induced second harmonic generation imaging of organic thin-film devices | Session 48: Organic Electronics: Microstructure and Mechanical Property |
| 809 | Structure of vapor-deposited glasses within a few nanometers of organic-organic interfaces is bulk-like | Fiori, Marie; Bagchi, Kushal; Toney, Michael; Ediger, Mark | In this work, we prepare PVD films made of 60 alternating 10 nm layers of organic semiconductors, DSA-Ph and Alq3, creating 60 interfaces. | Session 48: Organic Electronics: Microstructure and Mechanical Property |
| 810 | Polymer light-emitting diodes with an emitting layer based on a nano-confined semiconducting polymer blend | Ribeiro, Anielen; Landfester, Katharina; Blom, Paul; Michels, Jasper | Polymer light-emitting diodes with an emitting layer based on a nano-confined semiconducting polymer blend | Session 48: Organic Electronics: Microstructure and Mechanical Property |
| 811 | Sub-Turn-on Exciton Quenching Modulated by Spontaneous Orientation Polarization in Organic Light-Emitting Devices | Bangsund, John; Van Sambeek, Jack; Holmes, Russell | Here, we show that electron transport layers exhibiting SOP induce substantial exciton quenching prior to device turn-on, reducing the peak external quantum efficiency by ~20% relative to layers without SOP. | Session 48: Organic Electronics: Microstructure and Mechanical Property |
| 812 | Influence of Acceptor Type and Polymer Molecular Weight on the Mechanical and Photovoltaic Properties of Polymer Solar Cells | Kim, Bumjoon | Here, we present a comparative study of the mechanical properties of small-molecule acceptor (SMA)-based, polymer acceptors (PA)-based, and fullerene-based PSCs. | Session 48: Organic Electronics: Microstructure and Mechanical Property |
| 813 | Mechanically-durable high performance OPVs using semi-interpenetrating networks | Hu, Zhiqi; Sun, Changxu; Jackson, Joshua; Terlier, Tanguy; Verduzco, Rafael | This work describes a general route to high performance flexible devices and detailed design parameters that influence performance. | Session 48: Organic Electronics: Microstructure and Mechanical Property |
| 814 | Mechanically-Robust and High-Performance Thin Film Transistors with Regioregular-block-Regiorandom Poly(3-hexylthiophene) Copolymers | Park, Hyeonjung; Ma, Boo Soo; Kim, Jin-Seong; Kim, Youngkwon; Kim, Hyeong Jun; Kim, Donguk; Yun, Hongseok; Han, Junghun; Kim, Felix Sunjoo; Kim, Taek-Soo; Kim, Bumjoon | We develop mechanically-robust and high-performance organic thin film transistors (OTFTs) based on poly(3-hexylthiophene) (P3HT) regioblock copolymers ( block-P3HTs). | Session 48: Organic Electronics: Microstructure and Mechanical Property |
| 815 | Multiscale-ordered, highly stretchable polymer semiconductor through nanoconfinement | Xu, Jie | To substantially improve their charge carrier mobility under strain, we reported a novel and genetic approach that combines advanced solution processing with nanoconfinement effect to achieve multi-scale ordering and high stretchability in conjugated polymers. | Session 48: Organic Electronics: Microstructure and Mechanical Property |
| 816 | Photo-induced Melting of Semi-Crystalline Polymers via Azobenzene Isomerization | Kuenstler, Alexa; Hayward, Ryan | To this end, we have explored semi-crystalline azo polymers as a means to enhance ordering while preserving the processability inherent to polymer systems. | Session 49: Padden Award Symposium |
| 817 | Materials by design for hairy nanoparticle assemblies | Hansoge, Nitin; Keten, Sinan | A computational framework that combines machine learning and coarse-grained molecular dynamics (CGMD) simulations to tailor the mechanical properties of hairy nanoparticle assemblies (aHNP) is proposed. | Session 49: Padden Award Symposium |
| 818 | Multiscale Polymer and Nanoparticle Dynamics in Attractive Polymer Nanocomposite Melts | Bailey, Eric; Composto, Russell; Winey, Karen | In PNCs with 26-nm diameter NPs, we show that a bound polymer layer forms in solution and persists to the melt state. | Session 49: Padden Award Symposium |
| 819 | Polymers under Extreme Nanoconfinement | Wang, Haonan; Qiang, Yiwei; Hor, Jyo Lyn; Shamsabadi, Ahmad; Mazumder, Prantik; Lee, Daeyeon; Fakhraai, Zahra | Here, we use CaRI films to study physical and chemical properties of polymers under extreme nanoconfinement, including glass transition temperature (T g), fragility, and thermal degradation. | Session 49: Padden Award Symposium |
| 820 | Deformation response of a two-dimensional polymer | Soh, Beatrice; Doyle, Patrick | In this work, we probe experimentally the deformation response of the kinetoplast as a model two-dimensional polymer. | Session 49: Padden Award Symposium |
| 821 | Decoupling the role of entanglements and mobility in the mechanics of ultrathin polymer glasses | Bay, R. Konane; Crosby, Alfred | We have developed a method to directly measure the uniaxial stress-strain response of ultrathin glassy polymer films of both liquid supported and freestanding films. | Session 49: Padden Award Symposium |
| 822 | Influence of Polymer Polarity on Ion Transport in Polymer Electrolytes | Wheatle, Bill; Lynd, Nathaniel; Ganesan, Venkatraghavan | In this work, we turn to a coarse-grained simulation model with which we explore a wide range of polymer polarities and simultaneously explore the influence of polymer molecular weight and salt concentration. | Session 49: Padden Award Symposium |
| 823 | Solvation-Site and Dielectric Control of Ion Conduction in Polymer Electrolytes | Michenfelder-Schauser, Nicole; Grzetic, Douglas; Fredrickson, Glenn; Seshadri, Ram; Segalman, Rachel | This well-controlled model system has enabled the study of factors known or suspected to influence ionic conductivity, including segmental dynamics, dielectric constant, solvation site density, and ligand identity. | Session 49: Padden Award Symposium |
| 824 | Self-assembly of Salt-Doped Ternary Polymer Blends | Xie, Shuyi; Lodge, Timothy | Self-assembly of Salt-Doped Ternary Polymer Blends | Session 49: Padden Award Symposium |
| 825 | SANS Partial Structure Factor Analysis for Determining Protein-Polymer Interactions in Semidilute Solution | Yao, Helen; Huang, Aaron; Olsen, Bradley | CV-SANS thus represents a powerful method to separate, quantify, and reveal the nature of interactions in multicomponent systems. | Session 49: Padden Award Symposium |
| 826 | Self-regulating metal cross-linked hydrogels via competition | Cazzell, Seth; Holten-Andersen, Niels | Specifically, we use metal-coordinate cross-linked gels to verify that stoichiometric excessive metal ion cross-linker concentrations can still result in robust gelation when in the presence of free ion competing ligands, and we offer a theoretical framework to describe the coupled dynamic equilibria that result in this effect. | Session 49: Padden Award Symposium |
| 827 | Deciphering Low-Temperature Dielectric Relaxation of a Series of Amorphous Polymers | Wilcox, Daniel; Medvedev, Grigori; Song, Hosup; Caruthers, James; Boudouris, Bryan | In this work we use this newly developed approach to study the γ-relaxation of a series of epoxy resins with differing crosslink densities. | Session 49: Padden Award Symposium |
| 828 | Interfacial Rheology and Breathing | Zasadzinski, Joseph; Barman, Sourav | Using a newly designed capillary microtensiometer, we have found that increasing concentrations of lysophosphatidylcholines, a product of the inflammation induced degradation of phospholipids, causes the dilatational modulus to decrease as ω decreases, resulting in ( 2ε-γ) < 0, creating conditions that induce the Laplace instability. | Session 50: Physics of Complex Liquid Interfaces |
| 829 | Solutal Marangoni spreading in the presence of pre-deposited insoluble surfactant monolayers | Sauleda, Madeline; Garoff, Stephen; Tilton, Robert | Talc tracer particles monitor the extent of spreading, and a trans-illumination method is used to measure the temporal evolution of the subphase surface deformation. | Session 50: Physics of Complex Liquid Interfaces |
| 830 | Exploring the free energy landscape to predict surfactant adsorption isotherm at nanoparticle-water interface | De Angelis, Paolo; Cardellini, Annalisa; Asinari, Pietro | Here, by coupling Steered Molecular Dynamics (SMD) with the Langmuir theory, we predict the adsorption isotherm of Sodium-Dodecyl-Sulphate (SDS) on α-alumina NP. | Session 50: Physics of Complex Liquid Interfaces |
| 831 | Finite-size line tension effects for nanoparticles at the air-liquid surface | Law, Bruce; Matsubara, Hiroki; Otsuka, Jo | Finite-size line tension effects for nanoparticles at the air-liquid surface | Session 50: Physics of Complex Liquid Interfaces |
| 832 | Adsorption of nanosheet particles to surfactant-laden interfaces | Anjum, Nishat; Chang, Ya-Wen | In this work, we show that selected oil-soluble surfactants promote the adsorption of hydrophilic nanosheet particles and enhance bulk oil-in-water emulsion stability. | Session 50: Physics of Complex Liquid Interfaces |
| 833 | What are the effects of processing conditions on the interfacial viscoelasticity of asphaltene interfaces? | Cole, Garrett; Christopher, Gordon | We have examined how large amplitude dilatational strains change the interfacial shear viscoelasticity of asphaltene interfaces. | Session 50: Physics of Complex Liquid Interfaces |
| 834 | Pore scale, multi phase flow assessment for industrial applications | Steiner, Mathias; Neumann, Rodrigo; Giro, Ronaldo; Engel, Michael | We report progress of our research of flow analysis at nanometer to micrometer scales for industrial applications. | Session 50: Physics of Complex Liquid Interfaces |
| 835 | 2D to 3D transition of nanoparticles assembled at the liquid interface | Chai, Yu; Lukito, Alysia; Hasnain, Jaffar; Toor, Anju; feng, wenqian; Jiang, Yufeng; Forth, Joe; tang, yunhui; hou, honghao; williams, teresa; chandra, ravi; li, dong; Geissler, Phillip; helms, brett; Russell, Thomas; ashby, paul | 2D to 3D transition of nanoparticles assembled at the liquid interface | Session 50: Physics of Complex Liquid Interfaces |
| 836 | Co-surfactant based interfacial strategies for the formation and stabilization of multiple nanoemulsions | Sheth, Tanvi; Helgeson, Matthew | Here, we propose a general method for promoting and stabilizing complex nanodroplet structures by manipulating their interfacial mechanics through co-surfactants of opposing spontaneous curvature. | Session 50: Physics of Complex Liquid Interfaces |
| 837 | High-speed X-ray Photon Correlation Spectroscopy studies of dynamics in liquid-liquid extraction systems | Sheyfer, Dina; Zhang, Qingteng; Loeffler, Troy; Lal, Jyotsana; Dufresne, Eric; Narayanan, Suresh; Soderholm, Lynda; Sankaranarayanan, Subramanian; Sandy, Alec; Antonio, Mark; Stephenson, Gregory | Here, we present a high-speed XPCS study of critical fluctuation dynamics in an important class of complex organic fluids designed for chemical separations. | Session 50: Physics of Complex Liquid Interfaces |
| 838 | Tubulation and dispersion of oil by growth of marine bacteria on oil droplets | Hickl, Vincent; Juarez, Gabriel | Here, we describe experimental observations on the emergence of tubular structures resulting from the growth and division of rod-shaped bacteria on the liquid interface of oil droplets. | Session 50: Physics of Complex Liquid Interfaces |
| 839 | Effect of polymer topology on the structure and dynamics of block copolymers at Liquid/Liquid Interfaces | qian, kun; Tsige, Mesfin | Molecular dynamics simulations using a bead-spring model on representative block copolymer architectures at immiscible liquid/liquid interfaces have been carried out. | Session 50: Physics of Complex Liquid Interfaces |
| 840 | A novel method for interfacial rheology using an indirect interfacial rheometer | Muntz, Iain; Thijssen, Job | We have developed a system for performing interfacial rheology without attaching a probe directly to the interface itself. | Session 50: Physics of Complex Liquid Interfaces |
| 841 | Following a Theoretical Roadmap to Low Nucleation Barriers for CO2 Nucleation in Polyol | Kornfield, Julia | In relation to polyurethane foam, we seek high nucleation density guided by predictions from density functional theory (DFT) with the string method for the activation barriers. | Session 51: Physics of Foams: From Beer to Windmill Blades and Everything in Between |
| 842 | Polymer Foams for Building Insulation (STYROFOAM and beyond) | Costeux, Stephane | Polymer Foams for Building Insulation (STYROFOAM and beyond) | Session 51: Physics of Foams: From Beer to Windmill Blades and Everything in Between |
| 843 | Polyurethane Application Innovation: Translating Chemistry to Materials to Solve Real-World Problems | Koonce, William | Polyurethane Application Innovation: Translating Chemistry to Materials to Solve Real-World Problems | Session 51: Physics of Foams: From Beer to Windmill Blades and Everything in Between |
| 844 | Modeling Nucleation in Polymeric Foams using Self-Consistent Field Theory | Thompson, Russell | Modeling Nucleation in Polymeric Foams using Self-Consistent Field Theory | Session 51: Physics of Foams: From Beer to Windmill Blades and Everything in Between |
| 845 | Fluid dynamics of bubbly drinks | Zenit, Roberto | Discussion and analysis of the processes of bubble formation, ascention, accumulation and bursting are presented. | Session 51: Physics of Foams: From Beer to Windmill Blades and Everything in Between |
| 846 | Bubble Nucleation in Polymer-CO2 Mixtures | Wang, Zhen-Gang | We present an incipient-phase analysis which allows identification of phases that can form from the metastable CO 2-supersaturated parent phase. | Session 52: Physics of Foams: Fundamentals and Applications |
| 847 | Equilibrium coexistence between polyol, CO2, and a physical blowing agent at elevated pressures | Chao, Huikuan; Ylitalo, Andrew; Kornfield, Julie; Ginzburg, Valeriy; Zhou, Weijun; Fitzgibbons, Thomas; Wang, Zhen-Gang | As a fist step to approach the issue, we develop a liquid-state theory of a ternary foaming system (PBA, CO 2 and polyols) and study the phase behaviors of the system at manufacture-relevant conditions. | Session 52: Physics of Foams: Fundamentals and Applications |
| 848 | Microfluidic Approach to Study Bubble Nucleation in Polymeric Foams for the Development of DFT-based Models | Ylitalo, Andrew; Chao, Huikuan; Fitzgibbons, Thomas; Ginzburg, Valeriy; Zhou, Weijun; Wang, Zhen-Gang; Kornfield, Julie | Single-component classical nucleation theory predicts erroneous nucleation barriers, particularly when applied to foaming of multicomponent liquids used to produce lightweight, functional materials. | Session 52: Physics of Foams: Fundamentals and Applications |
| 849 | An Off-Lattice Sanchez-Lacombe Related Equation of State Extensible to Polymeric Foams | Alam, Hassan; Park, Chul B.; Thompson, Russell | Thus, we proposed a new criterion for glass transition temperature calculations. | Session 52: Physics of Foams: Fundamentals and Applications |
| 850 | Experimental Test of the Border-Crossing Model of Diffusive Coarsening in Wet Foams | Durian, Douglas; Chieco, Anthony | Here we extend this theory and describe on-going experiments to test it by measurement of area changes for six-sided bubbles, which would neither grow nor shrink if perfectly dry. | Session 52: Physics of Foams: Fundamentals and Applications |
| 851 | Experimentally Testing a Generalized Coarsening Model for Quasi-Two-Dimensional Wet Foams | Chieco, Anthony; Durian, Douglas | Accounting for the size of the Plateau borders and gas that diffuses through both the Plateau Borders and thin films separating two bubbles, we modify von Neumann’s law to a no-fit general coarsening equation where bubble size and shape now matter. | Session 52: Physics of Foams: Fundamentals and Applications |
| 852 | Intelligent Design of Cellular Solids for Impact Mitigation | Reyes-Martinez, Marcos; Shen, Meng; Chan, Edwin; Soles, Christopher; Pashine, Nidhi; Nagel, Sidney; Jaeger, Heinrich; De Pablo, Juan | Here, we demonstrate bond pruning and global node position optimization as effective routes for designing cellular materials with isotropic auxetic properties, and for independently controlling μ and K. | Session 52: Physics of Foams: Fundamentals and Applications |
| 853 | Heat transfer of low-density styrenic foam | Wong, Anson; Rickard, Mark | Heat transfer of low-density styrenic foam | Session 52: Physics of Foams: Fundamentals and Applications |
| 854 | Human Comfort and the Physics of Foams | Aou, Kaoru; Xu, Wenbo; Dietsche, Laura; Brune, Douglas; Thota, Manoj | Thermal comfort simulation was conducted using the ASHRAE Human Comfort model, coupled with a multiphysics model taking into account natural convection of air, thermal conduction and mass (water vapor) diffusion phenomena. | Session 52: Physics of Foams: Fundamentals and Applications |
| 855 | Foam formation in microfluidic EDGE devices: tuning the bubble size | Deng, Boxin; Schroën, Karin; De Ruiter, Jolet | We use so-called partitioned-EDGE microfluidic chips with which we can produce bubbles in an array of rectangular pores. | Session 52: Physics of Foams: Fundamentals and Applications |
| 856 | Phoamtonic designs yield sizeable 3D photonic band gaps | Klatt, Michael Andreas; Steinhardt, Paul; Torquato, Salvatore | We show that it is possible to construct foam-based heterostructures with complete photonic band gaps. | Session 52: Physics of Foams: Fundamentals and Applications |
| 857 | Strategies transcription factors use to gain access to nucleosomal DNA | Poirier, Michael | I will discuss proposed strategies for how transcription factors bind to their sites within compact chromatin, and the differences between activating and pioneering transcription factors. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 858 | Theory and modeling of active nucleosome repositioning | Jiang, Zhongling; Zhang, Bin | For remodeling enzymes, we use a perturbation theory to show that the effect of these enzymes can be well approximated by effective equilibrium models with rescaled temperatures and interactions. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 859 | Centromeres and Telomeres as Rheological Probes of the Human Nucleus | Clavijo, Alexis; Ionov, Steven; Zidovska, Alexandra | In this work, we investigate dynamics of specific genomic loci, centromeres and telomeres, the centers and ends of the linear interphase chromosomes, respectively, in the context of their local rheological environment. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 860 | Knot dynamics of a DNA strand pushed inside a nanochannel | Rothörl, Jan; Virnau, Peter; Bhattacharya, Aniket | We investigate knot formation for a model DNA polymer pushed inside a square nanochannel whose width is much shorter compared to the contour length of the chain using Brownian dynamics simulation. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 861 | Error-speed correlations in biopolymer synthesis | Pigolotti, Simone; Chiuchiu, Davide; Tu, Yuhai | We study fluctuations of error and speed in biopolymer synthesis and show that they are in general correlated. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 862 | Noninvasive Measurement of Interphase Chromatin Rheology In Vivo | Eshghi, Iraj; Eaton, Jonah; Zidovska, Alexandra | Recently, we developed an injection-free noninvasive approach to study chromatin rheology using nuclear organelles as native probes [2]. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 863 | A Mechanochemical Model of Transcriptional Bursting | Klindziuk, Alena; Meadowcroft, Billie; Kolomeisky, Anatoly | Stimulated by these observations, we developed a stochastic mechano-chemical model of supercoiling-induced transcriptional bursting. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 864 | Field theoretic methods applied to epigenetic models | Sood, Amogh; Zhang, Bin | We introduced a (0+1)-dimensional kinetic model, wherein modified nucleosomes recruit enzymes that similarly modify neighbouring nucleosomes, to investigate the stability and heritability of the states. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 865 | Pulling a DNA through a Double-Nanopore system: A Brownian Dynamics Study | Smucz, Peter; Seth, Swarnadeep; Bhattacharya, Aniket | We study translocation of a model DNA polymer captured in a double nanopore (DNP) system using Brownian dynamics (BD). | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 866 | Loop extrusion in chromatin: A question of time! | Maji, Ajoy; Padinhateeri, Ranjith; Mitra, Mithun | We propose a simple physical answer to this puzzle and show how a naive obstacle view of nucleosomes can be misleading. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 867 | Structural and Dynamical Signatures of Local DNA Damage in Live Cells | Eaton, Jonah; Zidovska, Alexandra | We investigate the interphase chromatin dynamics in human cells in response to local damage, DNA double strand breaks (DSBs), by monitoring the DSB dynamics and the compaction of the surrounding chromatin in live cells. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 868 | Extracting the degree of order in the bacterial chromosome using statistical physics | Messelink, Joris; Janssen, Jacqueline; van Teeseling, Muriel; Thanbichler, Martin; Broedersz, Chase | To investigate this, we develop a maximum entropy approach to extract the three-dimensional structure of the bacterial chromosome from such data. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 869 | Direct Quantification of Gene Regulation by Transcription-Factor Binding at an Endogenous Gene Locus | Wang, Jingyao; Dong, Yijing; Bao, Huihan; Yao, Xintao; Sokac, Anna; Golding, Ido; Xu, Heng | Using stochastic theoretical analysis, we show that TF binding follows nonequilibrium multi-state kinetics, breaking the law of mass action. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 870 | On the Border of Order: Chromosomal Organization in Space and Time | Zhang, Yaojun; Khanna, Nimish; Lucas, Joseph; Murre, Cornelis; Dudko, Olga | We address these questions in the context of adaptive immunity – the system that enables the individual to respond to a great variety of pathogens through a diverse repertoire of antibodies. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 871 | A “Tug-of-War” in a three dimensional Double-Nanopore system | Seth, Swarnadeep; Bhattacharya, Aniket | We simulate a model system in three dimensions and use Brownian dynamics to reveal the details of the single file translocation. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 872 | Studies of nucleosome-decorated DNA structures and deformations using a new analytical model | Sabok-Sayr, Seyed Ahmad; Olson, Wilma | We introduce a new analytical treatment of nucleosome-decorated DNA which is made up of three essential parts: nucleosomal DNA; protein-free stretches of DNA; and the intervening connectors. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 873 | Long-lived memory and dynamics of liquefied chromatin | Banigan, Edward; Belaghzal, Houda; Borrman, Tyler; Dekker, Job; Mirny, Leonid | In a heteropolymer simulation model, we find that strong interactions between inactive chromatin segments can lead to slow melting of inactive compartments, as in experiments. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 874 | The Dynamic Archaeal Chromatin “Slinky” | Bowerman, Samuel | Here, we utilize molecular dynamics simulations, cryoEM, and analytical ultracentrifugation to study the inherent dynamics of these putative chromatin slinkies. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 875 | 5-methyl-cytosine binding proteins loop DNA under nanoconfinement | Liu, Ming; Williams, David; Wang, Hong; Riehn, Robert | By using atomic force microscopy (AFM), we determined that the likely mechanism for compaction by MeCP2 is the formation of bridges between distant DNA stretches and the formation of loops. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 876 | Nuclear chromatin patterns: modeling dynamics of intra-chromatin interactions and its impact on structure organization | Laghmach, Rabia; Di Pierro, Michele; Potoyan, Davit | Here, we introduce a mesoscale liquid model of nucleus (MELON) that incorporates dynamic of interactions between A-B-C chromatin compartments of the nucleus, as well as the affinity between constitutive heterochromatin and Lamina at the nuclear envelope and nucleus deformation. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 877 | Long-distance group dynamics of RNA polymerases via DNA supercoiling | Kim, Sangjin | Here, we provide in vitro and in vivo evidence for a built-in mechanism by which co-transcribing RNAPs display either collaborative or antagonistic dynamics over long distances (>2 kb) through transcription-induced DNA supercoiling. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 878 | Interplay of chromatin self-adhesion and lengthwise compaction on interchromosomal organization | Brahmachari, Sumitabha; Contessoto, Vinicius; Di Pierro, Michele; Onuchic, Jose | We use a coarse-grained polymer model for chromosomes where centromeres and telomeres are treated as polymer blocks featuring respective self-adhesion, and simulate multiple chromosomes in a confined volume. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 879 | A minimal model for correlated chromatin dynamics | Liu, Kuang; Patteson, Alison; Banigan, Edward; Schwarz, Jennifer | Therefore, we construct a minimal polymeric model to study the spatiotemporal properties of chromatin by simulating a Rouse chain with excluded volume interactions confined within a rigid, spherical shell that represents the lamina. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 880 | Synergistic Coordination of Chromatin Torsional Mechanics and Topoisomerase Activity | Le, Tung; Gao, Xiang; Park, Seong ha; Lee, Jaeyoon; Inman, James; Lee, Joyce; Killian, Jessica; Badman, Ryan; Berger, James; Wang, Michelle | By making direct torque measurements, we demonstrated that a single chromatin fiber (as would be located ahead of a replisome) is torsionally soft, while a braided chromatin fiber (as would be located behind the replisome) is relatively stiff. | Session 53: Physics of Genome Organization: From DNA to Chromatin: |
| 881 | The key differences in protein x-ray crystal and solution NMR structures | Treado, John; Mei, Zhe; Grigas, Alex; Levine, Zachary; Regan, Lynne; O’Hern, Corey | To address this important question, we compiled a dataset of paired high-resolution x-ray crystal structures and high-quality NMR structures to determine whether there are any systematic differences between the structures solved using the two experimental techniques. | Session 54: Physics of Protein Structure, Folding and Design |
| 882 | Decoy Detection of Computational Protein Designs | Grigas, Alex; Mei, Zhe; Treado, John; Levine, Zachary; Regan, Lynne; O’Hern, Corey | In this work, we apply this framework to the decoy detection problem and find that state-of-the-art protein predictions in the CASP11, 12 and 13 competitions often have core regions that are overpacked, due to overlapping residues. | Session 54: Physics of Protein Structure, Folding and Design |
| 883 | Low-Force Elasticity Reveals Complex Structure of an Intrinsically Disordered Protein | Truong, Hoang; Morgan, Ian; Saleh, Omar | Here, using a high-resolution single-molecule magnetic tweezer, we stretch a polypeptide construct derived from the neurofilament tail domains and study its conformations. | Session 54: Physics of Protein Structure, Folding and Design |
| 884 | ProSPr: Protein Structure Prediction via Interatomic Distances | Billings, Wendy; Hedelius, Bryce; Millecam, Todd; Wingate, David; Della Corte, Dennis | Here we present ProSPr, a network representing the first part of the AlphaFold pipeline for predicting interatomic distances, and demonstrate its abilities in the contact prediction task relative to other state-of-the-art methods. | Session 54: Physics of Protein Structure, Folding and Design |
| 885 | Landscapes, Nonlinearity, and Biomolecular Energy Redistribution | Elenewski, Justin; Velizhanin, Kirill; Zwolak, Michael | In this talk, I will discuss how topological features, nonlinearities, and energy landscape architecture can collude to define biomolecular heat propagation [1]. | Session 54: Physics of Protein Structure, Folding and Design |
| 886 | Understanding the native fluctuations of protein cores | Mei, Zhe; Treado, John; Levine, Zachary; Regan, Lynne; O’Hern, Corey | In this work, we carry out all-atom molecular dynamics simulations to study the fluctuating conformational dynamics of wildtype globular proteins, as well as mutants, in aqueous solvent at room temperature. | Session 54: Physics of Protein Structure, Folding and Design |
| 887 | Steric Equation of State for Monoclonal Antibodies from Low to High Concentrations | Shahfar, Hassan; Roberts, Christopher | Steric Equation of State for Monoclonal Antibodies from Low to High Concentrations | Session 54: Physics of Protein Structure, Folding and Design |
| 888 | Origins of Critical Phenomena in the Folding Phase Diagram of Proteins | Gasic, Andrei; Cheung, Margaret | Based on our theory, we show that the separation of T between the folding and collapse transition temperatures ( TF and T Θ, respectively) lead to a critical transition. | Session 54: Physics of Protein Structure, Folding and Design |
| 889 | Dissimilar ligands bind in a similar fashion: guiding the ligand binding mode prediction | Xu, Xianjin; Zou, Xiaoqin | In this study, a strategy was introduced for comparing the binding modes of ligands with different molecular structures for the first time. | Session 54: Physics of Protein Structure, Folding and Design |
| 890 | An escape rate analysis for pulling experiments based on energy landscapes in two reaction coordinates | Adhikari, Sudeep; Beach, Kevin | We present an analytical framework for the well escape rate in the context of an effective 2D landscape. | Session 54: Physics of Protein Structure, Folding and Design |
| 891 | Modeling of complexation of oppositely charged polyelectrolytes in aqueous solutions | Ghasemi, Mohsen; Friedowitz, Sean; Qin, Jian; Larson, Ronald | Using a theory, which captures the effects of chain connectivity and ion-specificy of charged species, here we rationalize why in non-stoichiometric mixtures, excess polyelectrolyte appears in the PEC and we pinpoint theoretical underpinnings of the overcharging phenomenon. | Session 55: Polyelectrolyte Complexation: Thermodynamics and Self-Assembly |
| 892 | “Looping-back” complexation in stoichiometrically assymmetric polyelectrolyte solutions | Friedowitz, Sean; Lou, Junzhe; Xia, Yan; Qin, Jian | We address this by examining the coacervation behavior of synthetic, homologous polyions over a range of stoichiometric asymmetry between polyanions and polycations. | Session 55: Polyelectrolyte Complexation: Thermodynamics and Self-Assembly |
| 893 | Created by kT | Schlenoff, Joseph; Yang, Mo; Digby, Zach; Wang, Qifeng | In this talk I will show how polyelectrolyte coacervates, complexes and multilayers rely on the loss of counterions, an entropic driving force, to assemble. | Session 55: Polyelectrolyte Complexation: Thermodynamics and Self-Assembly |
| 894 | Polyelectrolyte micellar complexes | Tirrell, Matthew | We have studied such micelles with nucleic acid-containing cores in detail with some unexpected results. | Session 55: Polyelectrolyte Complexation: Thermodynamics and Self-Assembly |
| 895 | Kinetics of phase separation of polyelectrolyte complex coacervates exhibiting lower critical solution temperature | Ali, Samim; Ma, Yuanchi; Mao, Yimin; Prabhu, Vivek | We will report new results on the kinetics of phase separation studied by scattering techniques as a function of quench depth from the binodal. | Session 55: Polyelectrolyte Complexation: Thermodynamics and Self-Assembly |
| 896 | Quantification of the lower critical solution temperature phase diagram of polyelectrolyte complex coacervates | Ma, Yuanchi; Ali, Samim; Mao, Yimin; Audus, Debra; Prabhu, Vivek | We will show new static and dynamic light scattering and small-angle neutron scattering results and discuss how the correlation length, osmotic compressibility, and relaxation times change as the coexistence curve is approached by increasing temperature. | Session 55: Polyelectrolyte Complexation: Thermodynamics and Self-Assembly |
| 897 | An Anomalous Small Angle X-ray Scattering Study of Counterion Distribution around Macroion | Chen, Jiahui; Bera, Mrinal; Liu, Tianbo | An Anomalous Small Angle X-ray Scattering Study of Counterion Distribution around Macroion | Session 55: Polyelectrolyte Complexation: Thermodynamics and Self-Assembly |
| 898 | Polymer chain conformation in polyelectrolyte complexes | Chalise, Sadhana; Mahalik, Jyoti; Muthukumar, Murugappan | We performed coarse-grained Langevin dynamics simulations of symmetric and flexible PECs and counterions, with and without salt added. | Session 55: Polyelectrolyte Complexation: Thermodynamics and Self-Assembly |
| 899 | Constraint Release in Entangled Liquid Coacervates Made from Oppositely Charged Polyelectrolytes | Aponte-Rivera, Christian; Rubinstein, Michael | In this work, we develop a scaling model to predict the effects of constraint release on entangled asymmetric coacervates, finding that the dynamic coupling broadens regimes dominated by tube rearrangement as compared to symmetric coacervates. | Session 55: Polyelectrolyte Complexation: Thermodynamics and Self-Assembly |
| 900 | Solid-to-Liquid Phase Transition in Polyelectrolyte Complexes: Structural Evolution, Dynamics, and Phase Behavior | Meng, Siqi; Ting, Jeffrey; Wu, Hao; Tirrell, Matthew | To fill this gap, we here study a model PEC system comprising two controllably synthesized styrenic polyelectrolytes. | Session 55: Polyelectrolyte Complexation: Thermodynamics and Self-Assembly |
| 901 | Free Energy Profile of Complexation of two oppositely charged Polyelectrolytes | Mitra, Soumik; Kundagrami, Arindam | We report a study of the complexation process of two oppositely charged polyelectrolyte (PE) chains in dilute solution interacting through screened Coulomb potential within the DLVO framework. | Session 55: Polyelectrolyte Complexation: Thermodynamics and Self-Assembly |
| 902 | Scaling relation of Complex Coacervate Core Micelles | Heo, Taeyoung; Audus, Debra; Choi, SooHyung | In this study, complex coacervate core micelles (C3Ms) are prepared by simple mixing of AB and A’B diblock copolyelectrolyte solutions in an aqueous solution where A and A’ are oppositely charged blocks, and B is PEO block. | Session 55: Polyelectrolyte Complexation: Thermodynamics and Self-Assembly |
| 903 | Ionic-group-dependent phase behavior of polyelectrolyte coacervates | Kim, Sojeong; Lee, Minhwan; Lee, Won Bo; Choi, SooHyung | In this study, 4 polyelectrolytes are prepared (e.g., strong/weak and polyanion/polycation) from identical parent polymer using anionic polymerization, and thus 4 pairs of polyelectrolyte complex coacervates are investigated to map out the phase diagrams as a function of the pair of ionic group. | Session 55: Polyelectrolyte Complexation: Thermodynamics and Self-Assembly |
| 904 | Polymer epitaxy under heterogeneous confinement | Liu, Jason; Xia, Yang; Zheng, Geoffrey; Haataja, Mikko; Arnold, Craig; Priestley, Rodney | In this work, we heterogeneously confine the film into spatially disparate regions of varying thickness to separate the nucleation and growth processes, allowing oriented arrays of epitaxial crystals to grow unimpeded over long distances. | Session 56: Polymer Crystals and Crystallization |
| 905 | Understanding polymer crystallization undergoing zone annealing | Krauskopf, Alejandro; Jimenez, Andrew; Kumar, Sanat; Lewis, Elizabeth; Vogt, Bryan; Pribyl, Julia; Benicewicz, Brian | Through the application of the Hermans orientation function to our small-angle X-ray scattering detector patterns, we explore the extent of anisotropy that the process imparts on both the pure polymer and the polymer nanocomposite systems, with a focus on the lamellar orientation for the former and the nanoparticle arrangement for the latter. | Session 56: Polymer Crystals and Crystallization |
| 906 | Tie Molecules and the Brittle-to-Ductile Transition in Near-Monodisperse and Bidisperse Linear Polyethylene | Cho, Seong Hyuk; Register, Richard | The Huang-Brown (HB) model predicts that tie molecules (TM), polymer chains that connect different crystalline lamellae across the amorphous layer, form when the end-to-end distance of the coil in the melt (R) exceeds the intercrystalline spacing (d) in the solid state, i.e., the TM probability should scale with R/d. | Session 56: Polymer Crystals and Crystallization |
| 907 | Flow Induced Crystallization: Insights from Molecular Simulation | Nicholson, David; Yi, Peng; Rutledge, Gregory | Results for nucleation kinetics accelerated under different modes of deformation, e.g. simple shear or uniaxial extension, and rates of strain are used to assess several of the existing models in the literature for flow-enhanced nucleation, based on their abilities to describe the data accurately, and new models based on the orientational ordering of Kuhn segments induced by flow are proposed. | Session 56: Polymer Crystals and Crystallization |
| 908 | Stereoregularity, Molecular Dynamics, and Unusual Crystallinity of Hydrogenated Polynorbornenes: Configurational Disorder | Miyoshi, Toshikazu; Kafle, Navin; Makita, Yuta | Recently, a thorough study on stereospecific ring-opening metathesis polymerization has been conducted on norbornenes making the synthesis and the study of hydrogenated polynorbornene (hPNB) stereoisomers possible. | Session 56: Polymer Crystals and Crystallization |
| 909 | Crystallization of Asymmetric PEO-b-PCL from Different Solvents | Van Horn, Ryan | Our previous work showed that the crystallization order could be switched in symmetric copolymers (nearly equal mass fraction) through selective solvent interactions. | Session 56: Polymer Crystals and Crystallization |
| 910 | Symmetry breaking via polymer chain overcrowding in molecular bottlebrush crystallization | Li, Christopher; Qi, Hao; Staub, Mark; Henn, Daniel; Zhao, Bin | In this talk, we present the spontaneous formation of spherical hollow crystals with broken translational symmetry in crystalline molecular bottlebrush (mBB) polymers. | Session 56: Polymer Crystals and Crystallization |
| 911 | Improving Crystallite Size and Orientation in Organic Semiconductor Thin Films using PDMS-Assisted Crystallization | Zhelyaskova, Vesta; Sharma, Prachi; Dessau, Daniel; Shaheen, Sean | We aim to develop a scalable, solution-based method for growing crystalline organic semiconductor thin films, which can be used in a variety of electronic charge transport, metal doping, and device integration studies. | Session 56: Polymer Crystals and Crystallization |
| 912 | Wang-Landau Simulation of the Free Energy Surface of Crystallization in a Polymer Melt | Kawak, Pierre; Gibson, Andrew; Brown, Logan; Delgado, Beverly; Tree, Douglas | To investigate these claims, we have constructed a GPU-accelerated Wang-Landau Monte Carlo algorithm that employs both configurational bias and bond breaking moves. | Session 56: Polymer Crystals and Crystallization |
| 913 | Crystallization and self-nucleation of conjugated polymers | Fernandez-Ballester, Lucia; Hosseinabad, Ramin; Kuebler, Jesse | Here, we explore the role of molecular attributes on the crystallization behavior of poly-3-hexylthiophene under well-defined conditions. | Session 56: Polymer Crystals and Crystallization |
| 914 | Paradigm on the Growth Kinetics of Lamellar Polymer Crystals | Hu, Wenbing | Paradigm on the Growth Kinetics of Lamellar Polymer Crystals | Session 56: Polymer Crystals and Crystallization |
| 915 | Tuning Nanoparticle Dispersion to Control Confined Polymer Crystallization for Induced Ordering | Jimenez, Andrew; Al Torbaq, Abdullah; Müller, Alejandro; Kumar, Sanat | Tuning Nanoparticle Dispersion to Control Confined Polymer Crystallization for Induced Ordering | Session 56: Polymer Crystals and Crystallization |
| 916 | Kinetics of Shape-fixing in Semicrystalline Shape-memory Networks | Yang, Jeh-Chang; Anthamatten, Mitchell | Kinetics of Shape-fixing in Semicrystalline Shape-memory Networks | Session 56: Polymer Crystals and Crystallization |
| 917 | Controlling the Mechanical Behavior of Hydrogenated Polynorbornene | Klein, Jared; Register, Richard | In this talk, the effect of epimerization on both the stress-strain behavior and dynamic mechanical thermal properties are discussed. | Session 56: Polymer Crystals and Crystallization |
| 918 | What happens upon annealing of pre-drawn semicrystalline polymers? | Smith, Travis; Wang, Shiqing | As part of efforts to understand mechanical behavior semicrystalline polymers under large deformation, we investigate what happens to predrawn semicrystalline polymers upon annealing at elevated temperatures. | Session 56: Polymer Crystals and Crystallization |
| 919 | Entanglement Effect on Chain-Folding Structure in Semicrystalline Polymer Blends | Jin, Fan; Miyoshi, Toshikazu | In this study, we isothermally crystallize polymer blend samples consisting of long and short Poly(Lactic acid) chains from the melt state. | Session 56: Polymer Crystals and Crystallization |
| 920 | Flow-Induced Crystallization of Polymers during Multi-Axial Deformation | Li, Liangbin | Considering the phenomenon of frustrating SIC for natural rubber during biaxial stretching, we proposed a new model for SIC based on the results of theoretical calculation and the in-situ X-ray scattering, which decoupled the free energy contributions of chain orientation from that of conformational entropy reduction. | Session 56: Polymer Crystals and Crystallization |
| 921 | Homogeneous crystal nucleation – Nucleation kinetics and thermal stability of nuclei | Schick, Christoph; Adrianov, Ruslan; Mukhametzyanov, Timur; Androsch, Rene | We describe a method allowing to investigate the ability of nuclei to stabilize/grow on heating to the crystallization temperature [2] and, finally, to determine the thermal stability of homogeneous nuclei in polymers. | Session 56: Polymer Crystals and Crystallization |
| 922 | Are Spherulites Spherical? 3D Visualization of Semicrystalline Polymer Morphology Using Optical Tomography | Yang, Shu-Gui; Wei, Zhen-Zhen; Ungar, Goran; Kazemi, Pantea; Xie, Hui-Jie; Cseh, Liliana; Saba, Hina | Here we present first such images obtained by confocal microscopy using appropriate sample preparation and image processing. | Session 56: Polymer Crystals and Crystallization |
| 923 | Advanced Polymeric Particles Templated by Polymer Crystallization at Curved Liquid/Liquid Interface | Staub, Mark; Li, Christopher | This talk will focus upon using blends of amphiphilic block co-polymers in the miniemulsion process to template hierarchically structured crystalsomes. | Session 56: Polymer Crystals and Crystallization |
| 924 | Phenomenological Theory of Prefreezing at the Solid-Melt Interface | Dolynchuk, Oleksandr; Tariq, Muhammad; Thurn-Albrecht, Thomas | We present a phenomenological theory of prefreezing and derive such equilibrium properties as the temperature dependent thickness of the prefrozen layer, the prefreezing temperature Tmax, and the mesoscopic jump of thickness at Tmax. | Session 56: Polymer Crystals and Crystallization |
| 925 | Role of flow-induced nematic order in polyethylene nucleation | Zhang, Wenlin; Larson, Ronald | We employ united-atom molecular dynamics (MD) simulations to quantify the role of nematic order in polyethylene (PE) nucleation. | Session 56: Polymer Crystals and Crystallization |
| 926 | Crystallization and liquid crystallinity in heptadecanylcarbazole-dithienylbenzothiadiazole (PCDTBT) conjugated polymers | Fair, Ryan; Gomez, Enrique | We use oscillatory shear rheology to demonstrate that PCDTBT exhibits liquid crystallinity by identifying the nematic to isotropic temperature. | Session 56: Polymer Crystals and Crystallization |
| 927 | Analyzing morphological and optical properties of poly(3-hexylthiophene) (P3HT) via emitted light’s polarization | Nguyen, Huan; Araujo, Paulo | We study P3HT’s morphological and optical properties via measurements of absorption and polarization-resolved photoluminescence via Stokes spectroscopy. | Session 56: Polymer Crystals and Crystallization |
| 928 | Computational Model for End-On LCEs | Waters, James; Balazs, Anna | We incorporate a theory of side-chain LCE’s into a constitutive model for elastomers to describe these competing effects. | Session 56: Polymer Crystals and Crystallization |
| 929 | Dynamics of nanoparticles in polyelectrolyte solutions | Slim, Ali; Poling-Skutvik, Ryan; Conrad, Jacinta | Dynamics of nanoparticles in polyelectrolyte solutions | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 930 | Correcting the Generalized Stokes-Einstein Relation to Include Effects of Hydrodynamic Interactions from Periodic Images | Ethier, Jeffrey; Nourian, Pouria; Khare, Rajesh; Schieber, Jay | Here, we use an analytical solution for Stokes flow around a body-centered cubic array of spheres to introduce a correction factor to the generalized SE relation. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 931 | Resolving structure-property-dynamics relationships in model polymer nanocomposite systems | Yavitt, Benjamin; Salatto, Daniel; Huang, Zhixing; Endoh, Maya; Wiegart, Lutz; Fluerasu, Andrei; Zhang, Yugang; Fukuto, Masafumi; Li, Ruipeng; bocharova, Vera; Sokolov, Alexei; Koga, Tad | We use a combination of techniques to resolve the dynamics-structure-property relationships governing mechanical enhancement in a model PNC system of attractive SiO2 nanoparticles embedded in a glassy P2VP polymer matrix over a wide range of NP concentrations (1 – 25 vol. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 932 | Role of soft interactions in enhanced diffusivity of polymer-grafted nanoparticles in heterogeneous environments | Poling-Skutvik, Ryan; Conrad, Jacinta; Krishnamoorti, Ramanan | Here, we investigate the behavior of polymer-grafted nanoparticles (PGNPs), where the grafting to the nanoparticle surface causes a high self-concentration of the polymer chains. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 933 | Dynamic Behavior of Polystyrene Soft Nanoparticles by Neutron Spin Echo | Fischer, Jacob; Dadmun, Mark; Faraone, Antonio | Dynamic Behavior of Polystyrene Soft Nanoparticles by Neutron Spin Echo | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 934 | Universality in Microstructural Evolution of Deformed Polymer Melts as Revealed by Small-Angle Neutron Scattering and Molecular Dynamics Simulation | Xu, Wensheng; Lam, Christopher; Carrillo, Jan-Michael; Sumpter, Bobby; Wang, Yangyang | Our analysis suggests that interchain correlations play a fundamental role in nonlinear polymer melt rheology. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 935 | Nanoparticle effect on multiscale polymer dynamics in nanocomposites: insights from neutron and x-ray spectroscopy | Senses, Erkan | In our studies, we applied extensive neutron and x-ray scattering techniques, specifically backscattering, neutron spin echo, and x-ray photon correlation spectroscopy to gain microscopic insight on the role of nanoparticle size, shape, loading, dispersion state, polymer-particle interfaces and confinement on multiscale polymer dynamics as well as on slow nanoparticle relaxation in attractive nanocomposites [1, 2]. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 936 | Molecular Dynamics Simulations of a Polymer Star under Shear Flow | Carrillo, Jan-Michael; Wang, Yangyang; Sumpter, Bobby; Chen, Wei-Ren | Specifically, we calculate the star’s anisotropic single-molecule structure factor through the spherical harmonic expansion approach. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 937 | Dynamics and Rheology of THF Swollen Ionic Polymer Melts: Molecular Dynamics Simulation Study | Meedin, Shalika; Kosgallana, Chathurika; Senanayake, Manjula; Grest, Gary; Perahia, Dvora | We hypothesize that THF penetrates both hydrophilic and hydrophobic domains, affecting their interrelation. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 938 | Influence of Chain Architecture on the Kinetics of Chain Exchange Between BCC-Ordered Copolymer Micelles: A Dynamical Self-Consistent Mean-Field Theory Study | Holden, Mark; Wickham, Robert | Motivated by recent time-resolved small-angle neutron scattering results, we study the kinetics of symmetric ABA and BAB triblock copolymer exchange between BCC-ordered spherical micelles using dynamical self-consistent field theory simulations. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 939 | Revealing Structures and Dynamics of Bound Chains in Filler-Reinforced Elastomers | Salatto, Daniel; Yavitt, Benjamin; Endoh, Maya; Masui, Tomomi; Kishimoto, Hiroyuki; Carrillo, Jan-Michael; Taniguchi, Takashi; Nagao, Michihiro; Koga, Tadanori | In this presentation, using simplified industrialcarbon black (CB) filled polybutadiene in conjunction with contrast-matched neutron scattering and spectroscopy techniques, we resolve the buried structure at the nanometer-scale and the dynamics at the picosecond-to-nanosecond time scales in the polymer matrix. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 940 | The Effect of Rubbery/Glassy Block Copolymer Brushes on the Dynamic Behaviors of Silica Particles in Nanocomposite Elastomer | Cheng, Chao-Hung; Masuda, Shiori; Dechnarong, Nattanee; Fukada, Kento; Uno, Kiyu; Kamitani, Kazutaka; Hoshino, Taiki; Kojio, Ken; Takahara, Atsushi | In this study, X-ray photon correlation spectroscopy (XPCS) was utilized to analyze the dynamics of BCP- g-SiNP with inner poly(butyl acrylate) and outer poly(methyl methacrylate). | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 941 | The Role of Fast Relaxations in Cross-Linked Polymer Networks for Impact Mitigation | Soles, Christopher; Ito, Kanae; Burns, Adam; Tyagi, Madhusudan; Knorr, Daniel; Masser, Kevin; Lenhart, Joseph | Here we explore a series of model epoxy networks with moderate toughness to a series dicyclopentadiene networks which display incredible toughness deep into the glassy state. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 942 | Soft Matter Dynamics with Neutron Spin Echo Spectroscopy at the Spallation Neutron Source | Zolnierczuk, Piotr; Stingaciu, Laura-Roxana; Monkenbusch, Michael | We will show the capabilities of the SNS-NSE instrument and examples of soft matter experiments that have been performed using the SNS-NSE instrument. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 943 | Dynamics of multi-domain macro-molecules in the context of polymer physics | Stingaciu, Laura-Roxana; Urban, Volker | Our research aims for a deeper understanding of this challenging topic. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 944 | Length-Scale Dependence of Block Copolymer Segmental Dynamics | Hallinan, Daniel; Iyiola, Oluwagbenga; Hong, Kunlun; Goswami, Monojoy; Zolnierczuk, Piotr; Stingaciu, Laura-Roxana; Heller, William; Kim, Kyoungmin | This work examines the effect of interface proximity and tethering on polymer segmental motion. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 945 | Investigating the effect of salt on polymer dynamics in block copolymer electrolytes through neutron spin-echo spectroscopy | Loo, Whitney; Faraone, Antonio; Balsara, Nitash | Investigating the effect of salt on polymer dynamics in block copolymer electrolytes through neutron spin-echo spectroscopy | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 946 | Ion transport in solid polymeric lithium ion electrolytes | Steinrueck, Hans-Georg; Takacs, Christopher; Mackanic, David; Holladay, Benjamin; Kim, Hong Keun; Cao, Chuntian; Narayanan, Suresh; Dufresne, Eric; Chushkin, Yuriy; Zontone, Federico; Ruta, Beatrice; Will, Johannes; Borodin, Oleg; Sinha, Sunil; Srinivasan, Venkat; Toney, Michael | Towards this end, we present an investigation of lithium ion transport in a baseline SPE consisting of lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) in Poly(ethylene oxide) (PEO) via a combination of x-ray photon correlation spectroscopy (XPCS), x-ray absorption microscopy (XAM), continuum modelling, and molecular dynamics (MD) simulations. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 947 | Diffusion of Lithium Salt in Block Copolymer | Kim, Kyoungmin; Silverman, Micah; Hallinan, Daniel | We successfully applied the measurement technique using time-resolved Fourier Transform infrared – attenuated total reflectance (FTIR-ATR) spectroscopy to polymer electrolytes. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 948 | Unravelling the Interplay Between Structural Dynamics and Water Transport in Perfluorosulfonated Ionomer Nanocomposites Through the use of Neutron Scattering and Infrared Spectroscopy | Balwani, Apoorva; Domhoff, Allison; Tyagi, Madhusudan; Faraone, Antonio; Davis, Eric | In this study, neutron spin echo (NSE) spectroscopy and high flux backscattering (HFBS) spectroscopy were employed to probe changes in polymer segmental dynamics and water dynamics, respectively, while small-angle neutron scattering (SANS) was used to investigate the SiNP dispersion state. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 949 | Structure and dynamics of homogeneously and heterogeneously crosslinked PNIPAM microgels | Kyrey, Tetyana; Witte, Judith; Stingaciu, Laura-Roxana; Witt, Marcus; von Klitzing, Regine; Wellert, Stefan; Holderer, Olaf | In this contribution, microgel particles with homogeneous and heterogeneous crosslink distribution and different crosslinker concentrations will be studied with small angle neutron scattering (SANS) and neutron spin echo spectroscopy (NSE). | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 950 | Dynamics of polymeric additives in bicontinuous microemulsions adjacent to planar hydrophilic surfaces | Frielinghaus, Henrich; Lipfert, Frederik; Holderer, Olaf; Mattauch, Stefan; Monkenbusch, Michael; Arend, Nikolas; Richter, Dieter | We interpret the reduced relaxation times as the result of an interplay between the bending rigidity and the characteristic distance of the first surfactant membrane to the rigid interface, which causes the hydrodynamic and steric interface effects described in Seifert’s theory. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 951 | High shear rate rheology in microcapillary flow with SANS | Salipante, Paul; Murphy, Ryan; Dharmaraj, Vishnu; Weigandt, Katie; Hudson, Steven | High shear rate rheology in microcapillary flow with SANS | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 952 | In-Situ/Operando X-ray Photon Correlation Spectroscopy Studies of Polymer Dynamics During 3D-Printing of Dual-Cure Polymer Epoxy | Petrash, Stanislas | The present study shows that an in-situ/ operando XPCS is not only an excellent technique for comprehensive, quantitative characterization of 3D printing processes, but also provides an unprecedented opportunity to perform studies of a wide variety of nonequilibrium phenomena of polymeric materials under external stimuli. | Session 57: Polymer Dynamics at the Nano-to Meso-Scale Revealed by X-ray and Neutron Spectroscopy |
| 953 | Nanoparticle Structure and Dynamics in Polymer Nanocomposites | Hore, Michael | This talk will review recent work we have performed to study the behavior of nanoparticles in nanocomposite materials, with a focus on nanorods and nanospheres. | Session 58: Polymer Nanocomposites: Dynamics |
| 954 | Hybrid nanoparticles with continuously tunable scattering length density for the analysis of phase separation in mixed colloidal systems | Zhai, Yue; Han, Jin; Wu, Wenjie; Matyjaszewski, Krzysztof; Karim, Alamgir; Bockstaller, Michael | A method enabling the continuous variation of the scattering length density of nanoparticles will be presented and its application to the SANS analysis of phase separation in mixed brush particle systems will be demonstrated. | Session 58: Polymer Nanocomposites: Dynamics |
| 955 | Fast solvent induced switchable phase-states of binary polymer-grafted nanoparticle blends | Wu, Wenjie; Singh, Maninderjeet; Wang, Xiaoteng; Zhai, Yue; Wang, Zongyu; Terlier, Tanguy; Matyjaszewski, Krzysztof; Bockstaller, Michael; Karim, Alamgir | To this end, we developed a method to switch the state of phase-separated structures in a binary blend film of PGNPs, poly (methyl methacrylate) silica (PMMA-SiO 2) and poly(styrene) silica (PS-SiO 2), by using a direct solvent immersion annealing (DIA) method. | Session 58: Polymer Nanocomposites: Dynamics |
| 956 | PEO / SiO2 nanocomposites: Correlating Polymer Morphology to Rheological Properties | Chrissopoulou, Kiriaki; Kogchylakis, Sokratis; Anastasiadis, Spiros | In this work we report on the rheological behavior of a series of poly(ethylene oxide) / silica, PEO/SiO 2, nanocomposites through oscillatory shear rheology measurements. | Session 58: Polymer Nanocomposites: Dynamics |
| 957 | Decoupling the polymer dynamics and the nanoparticle network dynamics of polymer nanocomposites through dielectric spectroscopy and rheology | Cheng, Shiwang; Yang, jie; Yang, wei | Detailed analyses show that the rheology captures both the contributions of the polymer matrix and the nanoparticle network while dielectric measurements are only sensitive to polymer matrix dynamics. | Session 58: Polymer Nanocomposites: Dynamics |
| 958 | Segmental dynamics in matrix-free polymer grafted nanoparticles | Jhalaria, Mayank; Ruzicka, Eric; Tyagi, Madhusudan; Garcia-Sakai, Victoria; Benicewicz, Brian; Kumar, Sanat | We focus on the segmental and local dynamics of polymer chains using spatial and temporally sensitive probes with the view of identifying the primary dynamic driving force for penetrant transport in polymers. | Session 58: Polymer Nanocomposites: Dynamics |
| 959 | Modeling the Entanglement Distribution in Polymer-grafted Nanoparticle Systems | Tannenbaum, Robert; Mikami, Taiji; Maurel, Gaetan; Couty, Marc; Kumar, Sanat | A computational modeling technique was developed that utilizes slipsprings to model the mobility constraints that physical entanglements impose on individual polymer chains. | Session 58: Polymer Nanocomposites: Dynamics |
| 960 | Disentangling the role of chain conformation on the mechanics of polymer grafted nanoparticle materials | Midya, Jiarul; Cang, Yu; Egorov, Sergei; Matyjaszewski, Krzysztof; Bockstaller, Michael R.; Nikoubashman, Arash; Fytas, George | Disentangling the role of chain conformation on the mechanics of polymer grafted nanoparticle materials | Session 58: Polymer Nanocomposites: Dynamics |
| 961 | Suppression of Creep in Model Polymer Nanocomposites | Yang, Entao; Pressly, James; Bailey, Eric; Natarajan, Bharath; Mohan, Aruna; Winey, Karen; Riggleman, Robert | In this work, we use molecular dynamics simulation to investigate the PNC’s creep response with different NP sizes and polymer-nanoparticle interactions. | Session 58: Polymer Nanocomposites: Dynamics |
| 962 | Nanoparticles with controllable dispersion and localization in immiscible polymer blends | Alkhodairi, Husam; Russell, Sebastian; Pribyl, Julia; Benicewicz, Brian; Kumar, Sanat | Here, we will show that the location of polystyrene-grafted NPs within an immiscible blend of polymethyl methacrylate (PMMA)/polystyrene (PS) can be determined using σN 0.5, the brush crowding parameter, and, 1/α, which describes the entropic effects associated with a mismatch in brush/matrix polymer chain lengths. | Session 58: Polymer Nanocomposites: Dynamics |
| 963 | Polymer/Star-Polymer composites: structure and dynamics of bulk and confined materials | Fan, Jinpeng; Douglas, Jack; Starr, Francis | We investigate how both the number of arms and molecular weight affect the morphology of self-assembled structures in both a bulk polymer material and an ultra-thin polymer film. | Session 58: Polymer Nanocomposites: Dynamics |
| 964 | Tuning structure and dynamics of segmented ionenes with added spherical nanoparticles | Liesen, Nicholas; Hall, Lisa | Using efficient coarse-grained molecular dynamics simulations, we aim to establish architecture-structure-property relationships to guide synthetic efforts. | Session 58: Polymer Nanocomposites: Dynamics |
| 965 | Molecular Dynamics Study of Structural and Flow properties of Polyelectrolyte-Grafted Nanoparticles in Solution | Medidhi, Koteswararao; Akcora, Pinar; Padmanabhan, Venkat | Here, we investigate the structural and ow properties of polyelectrolyte grafted nanoparticles (PENP) in a solution using coarse-grained molecular dynamics simulations. | Session 58: Polymer Nanocomposites: Dynamics |
| 966 | Designing Polymer Nanocomposites: Critical Role of the Interfacial Layer | Sokolov, Alexei | At the end, we present a general picture how microscopic parameters control the interfacial layer, and how by tuning the interfacial layer we can tune macroscopic properties of polymer nanocomposites. | Session 59: Polymer Nanocomposites: Interfaces |
| 967 | Dynamics in polymer and polymer-grafted nanocomposites: it’s the interfacial zone after all | Mapesa, Emmanuel; Street, Dayton; Kilbey II, S. Michael; Sangoro, Joshua | By systematically examining nanocomposites based on non-functionalized Si NPs dispersed in PMMA matrices and on PMMA-grafted Si NPs in PMMA matrices, we investigate the effects of interfacial interactions and confinement in each of these cases on Tg and the time-scales as well as breadth of the corresponding dielectric relaxations. | Session 59: Polymer Nanocomposites: Interfaces |
| 968 | Theory of coupled activated relaxation in dense polymer-particle mixtures: effects of size ratio, particle loading and interfacial attraction | Zhou, Yuxing; Schweizer, Kenneth | Here we study the dynamics of polymer nanocomposites using the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory with structural correlations obtained from Polymer Reference Interaction Site Model (PRISM) approach. | Session 59: Polymer Nanocomposites: Interfaces |
| 969 | The interfacial zone around nanoparticles in polymer nanocomposites and in thin polymer films | Zhang, Wengang; Emamy, Hamed; Pazmino Betancourt, Beatriz; Vargas-Lara, Fernando; Starr, Francis; Douglas, Jack | We perform coarse-grained simulations of polymer materials to quantify the range over which interfaces alter the structure and dynamics near the interface. | Session 59: Polymer Nanocomposites: Interfaces |
| 970 | Polymer NanoComposites, Interfaces and Data | Brinson, Catherine | In this work, both experimental characterization and development of a data framework and infrastructure is presented. | Session 59: Polymer Nanocomposites: Interfaces |
| 971 | Chemical Heterogeneities and Architectures of Interfacial Layers in Polymer Nanocomposites | Wu, Di; Yang, Siyang; Akcora, Pinar | We investigate the effect of chemical heterogeneities and varying chain architectures around nanoparticles on tuning the dynamics of interfacial polymers, hence the mechanical properties such as thermal-stiffening. | Session 59: Polymer Nanocomposites: Interfaces |
| 972 | Interfacial mechanics and viscoelastic properties of patchy graphene oxide reinforced nanocomposites | Meng, Zhaoxu | To address this issue at spatiotemporal scales beyond atomistic simulations, we employ recently developed coarse-grained models of GO sheet and polybutadiene to model patchy GO sheets and a representative GO/polybutadiene nanocomposite with GO sheets serving as fillers. | Session 59: Polymer Nanocomposites: Interfaces |
| 973 | Theory and Simulation of Polymer Brushes – Interaction and Structure | Adhikari, Sabin; Kumar, Sanat | In this study, we focus on the fundamental aspects of the interactions and structure of polymer brushes in either a poor solvent (i.e., incorporating compressibility effects in the brush) or in a (compressible) polymer-matrix. | Session 59: Polymer Nanocomposites: Interfaces |
| 974 | Aggregation of Grafted Nanoparticles in a Polymeric Matrix | Koh, Clement; Grest, Gary; Kumar, Sanat | Aggregation of Grafted Nanoparticles in a Polymeric Matrix | Session 59: Polymer Nanocomposites: Interfaces |
| 975 | Surface Segregation and Wetting of Nanoparticles in Polymer Nanocomposites | Maguire, Shawn; Demaree, John Derek; Bilchak, Connor; Krook, Nadia; Boyle, Michael; Pana, Andreea-Maria; Rannou, Patrice; Maréchal, Manuel; Ohno, Kohji; Composto, Russell | Studies are performed above and below the critical point of this LCST system to decouple the thermodynamic and interfacial energy contributions. | Session 59: Polymer Nanocomposites: Interfaces |
| 976 | Initial Solvent-Driven Nonequilibrium Effect on the Adsorption Layer of Polymer Nanocomposites | Oh, Sol Mi; Abbasi, Mozhdeh; Shin, Tae Joo; Saalwaechter, Kay; Kim, So Youn | In this work, we report that the initial dispersing solvent, which is not present in final PNCs, induces nonequilibrium effects on polymer chain dynamics at interfaces. | Session 59: Polymer Nanocomposites: Interfaces |
| 977 | Silicone-Iron Oxide Nanocomposite Encapsulants for Common Mode Noise Reduction in Switching Power Electronics | Carlton, Hayden; Whitt, Reece; Deshpande, Amol; Myane, Sarah; Akey, Noah; Huitink, David | In the study presented herein, iron oxide nanoparticles were incorporated into a silicone rubber matrix to create an electomagnetically-susceptible nanocomposite in an effort to reduce common mode noise. | Session 60: Polymer Nanocomposites: Structure and Property |
| 978 | Flexible Textured Nanocomposite for Energy Harvesting Applications | Ghai, Viney; Singh, Harpreet; Agnihotri, Prabhat | The present study provides a method for designing and fabricating a multifunctional flexible absorber (flexorb) that can be used as a coating material for ultra-high absorption applications. | Session 60: Polymer Nanocomposites: Structure and Property |
| 979 | Nanoparticle Assembly Modulated by Biobased Polymers and Its Coating Application | Olson, Emily; Li, Yifan; Lin, Fang-Yi; Miller, Ana; Liu, Fei; Tsyrenova, Ayuna; Curtzwiler, Greg; Vorst, Keith; Cochran, Eric; Jiang, Shan | We study how nanoparticles assemble in a dried film containing biobased polymers. | Session 60: Polymer Nanocomposites: Structure and Property |
| 980 | Coarse-grained molecular dynamics simulations on mechanical properties of polymer composites for bulk heterojunction solar cells | Yoshimoto, Yuta; Sugiyama, Sou; Kaneko, Toshihiro; Takagi, Shu; Kinefuchi, Ikuya | We investigate mechanical properties of polymer composites of poly(3-hexylthiophene) (P3HT) and fullerene C 60 using coarse-grained molecular dynamics (CGMD) simulations, where the P3HT monomer unit and C 60 are represented by three CG beads and a single CG bead. | Session 60: Polymer Nanocomposites: Structure and Property |
| 981 | Nanoparticle Templating of Ultrathin and High Density 6 nm Pore Arrays | Jackson, Grayson; Lin, Xiao-Min; Jaeger, Heinrich | We demonstrate an alignment-free method to transform freely suspended nanoparticle (NP) monolayer sheets into mechanically robust, high density 6 nm pore arrays using electron beam irradiation and subsequent wet chemical etching. | Session 60: Polymer Nanocomposites: Structure and Property |
| 982 | Gas Transport of Self-assembled Polymer Nanocomposites with Binary Nanoparticle Size | Chan, Sophia; Jhalaria, Mayank; Jimenez, Andrew; Russell, Sebastian; Benicewicz, Brian; Kumar, Sanat | We present the self-assembled morphologies and measured gas transport properties of these polymer nanocomposites with binary core sizes. | Session 60: Polymer Nanocomposites: Structure and Property |
| 983 | Polymer Composites of Two-Dimensional Layered Materials for Structural Applications | Ozden, Sehmus; Dutta, Nikita S.; Randazzo, Katelyn; Arnold, Craig; Priestley, Rodney | Here, we report the development of highly porous, ultralight-weight and flexible polymer composite of 2D-layered structures for high temperature environmental applications. | Session 60: Polymer Nanocomposites: Structure and Property |
| 984 | Mesostructured Metal Superconductors via Block Copolymer Nanocomposites: Quantum Metamaterials from Soft Matter | Thedford, Randal; Gruner, Sol; Wiesner, Ulrich | Future work will investigate emergent phenomena such as angle-dependent magnetization behavior, and expansion of our technique to other metals could lead to novel photonic, electronic, and/or catalytic properties. | Session 60: Polymer Nanocomposites: Structure and Property |
| 985 | Experiments and Simulations of Nanoplate String Assembly in Lamellar Diblock Copolymer | Composto, Russell; krook, nadia; Tabedzki, Christian; Yager, Kevin; Elbert, Katherine; Murray, Christopher; Riggleman, Robert | These assemblies are studied using X-ray scattering, electron microscopy, and hybrid particle/self-consistent field theory (hSCFT) simulations. | Session 60: Polymer Nanocomposites: Structure and Property |
| 986 | Molecular engineering of graft and matrix polymers for tuning grafted particle dispersion in polymer nanocomposites: A theory and simulation study | Kulshreshtha, Arjita; Jayaraman, Arthi | In this talk we present our work using molecular simulations and theory showing how increasingly attractive graft-matrix interactions affect the interpenetration of matrix and graft chains (termed as grafted layer wetting) and the dispersion/aggregation of grafted particles in the matrix. | Session 60: Polymer Nanocomposites: Structure and Property |
| 987 | Polymer grafted nanoparticles on Polymer Films: Entropic and Enthalpic effects on strcture and dynamics | Basu, Jaydeep; Anthuparambil, Nimmi Das; Swain, Aparna | Here we report thermal stability and the corresponding microscopic dynamics of polymer supported ultra-thin membranes comprising of self-assembled, ordered grains of polymer grafted nanoparticles having tunable mechanical properties. | Session 60: Polymer Nanocomposites: Structure and Property |
| 988 | Gradient-Based Explicit Theoretical Framework for Simulation of Block Copolymer-Nanoparticle Co-assembly | Bochkov, Daniil; Gibou, Frederic | In this talk, we present a novel theoretical framework for the simulation of the block copolymer-nanoparticle co-assembly. | Session 60: Polymer Nanocomposites: Structure and Property |
| 989 | Relating Entanglements and Toughness in Model Polymer-Grafted Nanoparticles | Hall, Lisa | To guide materials design, we use coarse-grained molecular dynamics (MD) simulations to relate these parameters to structure, entanglements, and mechanical properties. | Session 60: Polymer Nanocomposites: Structure and Property |
| 990 | Mechanophore with analogue force readout in a polymer network | Zheng, Kaikai; Zhang, Yifan; Jiang, Lingxiang; Zhao, Jiang; Granick, Steve | In this work, we introduce a synthetic mechanophore to read out the local force, and to show the proof of concept we covalently link it into a PMA (polymethylacrylate) network as crosslink. | Session 61: Polymer Networks, Gel, and Elastomers: Fabrication and Architecture |
| 991 | Extending the Real Elastic Network Theory to Account for Cooperative Effect of Cyclic Defects | Lin, Tzyy-Shyang; Wang, Rui; Johnson, Jeremiah; Olsen, Bradley | The real elastic network theory, or RENT, has provided insights into how cyclic defects within a phantom network lead to significant lowering of the modulus of polymer networks. | Session 61: Polymer Networks, Gel, and Elastomers: Fabrication and Architecture |
| 992 | Reactivity-property relationships in photocontrolled polymer networks | Kalow, Julia | I will discuss our efforts to elucidate the molecular mechanism underlying these macroscopic changes, as well as rational optimization of the photoswitch to enable applications in 3D cell cultures and recyclable elastomers. | Session 61: Polymer Networks, Gel, and Elastomers: Fabrication and Architecture |
| 993 | Belousov Zhabotinsky reaction systems: How “far” is far from equilibrium? | Rajput, Vandana; Dayal, Pratyush | Belousov Zhabotinsky reaction systems: How “far” is far from equilibrium? | Session 61: Polymer Networks, Gel, and Elastomers: Fabrication and Architecture |
| 994 | General Approach to Photo-Crosslink Bottlebrush Polymers | Xie, Renxuan; Mukherjee, Sanjoy; Reynolds, Veronica; Bates, Christopher; Chabinyc, Michael | We present a modified Phantom network model that is capable of distinguishing elastically effective crosslinks from the ineffective ones. | Session 61: Polymer Networks, Gel, and Elastomers: Fabrication and Architecture |
| 995 | Gel Formation in Urethane Liquid Oligomers | Agarwal, Praveen; Sammler, Bob; Pellacani, Luigi; Shafi, Asjad; Boopalachandran, Praveenkumar; Reuschle, David | We have investigated a physical gel formed in a urethane oligomer system dispersed in an organic solvent. | Session 61: Polymer Networks, Gel, and Elastomers: Fabrication and Architecture |
| 996 | Modelling Intermolecular Cross-Linking in Collagen Fibrils | Leighton, Matthew; Kreplak, Laurent; Rutenberg, Andrew | We present an equilibrium coarse-grained model for the structural and mechanical properties of these cross-linked fibrils. | Session 61: Polymer Networks, Gel, and Elastomers: Fabrication and Architecture |
| 997 | From Gels to 3-D Networks: Creating Multifunctional Polymer-silica Nanofiber based Aerogels | pirzada, tahira; ashrafi, zahra; Xie, Wenyi; Khan, Saad | We present a facile and sustainable solid templating approach to fabricate highly porous, flexible aerogels of hybride nanofibers of cellulose acetate and silica which are produced via sol gel electrospinning. | Session 61: Polymer Networks, Gel, and Elastomers: Fabrication and Architecture |
| 998 | Probing the distribution of localization lengths in amorphous solids via wavelength-dependent elasticity | Zhou, Boli; Hipolito, Rafael; Goldbart, Paul | We report on the development of an elasticity theory for the amorphous solid state that is valid not only in the limit of long-wavelength strains but also for strains at wavelengths corresponding to intermediate lengthscales. | Session 61: Polymer Networks, Gel, and Elastomers: Fabrication and Architecture |
| 999 | Asynchronous Dynamics in Crosslinked Polymer Networks | Khare, Ketan; Phelan, Frederick | Recently, we successfully applied time-temperature superposition to obtain master curves of the mean squared displacement (MSD) of atoms in a cross-linked epoxy using atomistic simulations. | Session 61: Polymer Networks, Gel, and Elastomers: Fabrication and Architecture |
| 1000 | Probing rheology and mechanics of compressed microgel suspensions | Nikolov, Svetoslav; Fernandez-Nieves, Alberto; Alexeev, Alexander | We use mesoscale simulations to understand the mechanical and rheological response of compressed microgel suspensions and to establish how this response depends on the properties of individual microgels. | Session 61: Polymer Networks, Gel, and Elastomers: Fabrication and Architecture |
| 1001 | Energy Renormalization Approach to Coarse-Grained Epoxy Resins | Giuntoli, Andrea; Meng, Zhaoxu; Hansoge, Nitin; Keten, Sinan | We developed a new coarse-grained molecular dynamics model for epoxy resins. | Session 61: Polymer Networks, Gel, and Elastomers: Fabrication and Architecture |
| 1002 | Multiaxial Stretching of Nearly Critical Gels with Extremely Low Modulus | Aoyama, Takuma; Yamada, Naoto; Urayama, Kenji | In this study, we have characterized the large deformation of the nearly critical gels by using a custom-made biaxial tensile tester optimized for very soft gels. | Session 62: Polymer Networks, Gels, and Elastomers: Mechanics |
| 1003 | Rate-dependent fracture mechanics of transient networks | Vernerey, Franck; Shen, Tong | We used a recently developed Transient Network Theory (TNT) that provides a statistical evolution of a transient network whose topology change as a result of macroscopic deformation and chain reconfiguration via transient crosslinks. | Session 62: Polymer Networks, Gels, and Elastomers: Mechanics |
| 1004 | High-Rate Dynamics and Fracture Behavior of Model Swollen Polymer Network Characterized by Seeded Laser-Induced Cavitation | Tiwari, Sacchita; Sacligil, Ipek; zheng, yue; Barney, Christopher; Dougan, Carey; Cai, Shengqiang; Crosby, Alfred; Peyton, Shelly; Tew, Gregory; Lee, Jae-Hwang | In this study, seeded laser induced cavitation (SLIC) is performed within polydimethylsiloxane gels containing a significant amount of solvent (50 – 80 wt. | Session 62: Polymer Networks, Gels, and Elastomers: Mechanics |
| 1005 | Chemical tools for investigating the topology of polymer networks | Johnson, Jeremiah | Informed by classical crossover experiments in physical organic chemistry, we have developed experimental methods for the precise counting of cyclic topologies (loops) in polymer networks. | Session 62: Polymer Networks, Gels, and Elastomers: Mechanics |
| 1006 | Cavitation and Fracture of Soft Materials | Barney, Christopher; Sacligil, Ipek; Tew, Gregory; Crosby, Alfred | In this work, recent improvements in needle-induced cavitation and independent characterization of elasticity and fracture in a set of model end-linked tetra-PEG gels are exploited to experimentally probe the relationship between the elasto-fracture length and cavitation and fracture. | Session 62: Polymer Networks, Gels, and Elastomers: Mechanics |
| 1007 | Role of Topological Defects on Fracture of Polymer Networks | Arora, Akash; Lin, Tzyy-Shyang; Olsen, Bradley | In this work, we use theory and simulations to investigate the influence of such defects on the fracture of the material. | Session 62: Polymer Networks, Gels, and Elastomers: Mechanics |
| 1008 | Indentation Rate Sensitive Relaxation of Soft Hydrogels | Islam, Mohammad; Oyen, Michelle | We interpret the findings within both viscoelastic and poroelastic frameworks. | Session 62: Polymer Networks, Gels, and Elastomers: Mechanics |
| 1009 | Influence of polymer concentration and midblock length on the mechanical behavior of [ABA] triblock copolymer gels in a B-selective solvent | Mishra, Satish; Badani Prado, Rosa Maria; Lacy, Thomas; Kundu, Santanu | We present the effect of polymer concentration and midblock length on the large deformation behavior of [ABA] triblock copolymer gels in a midblock selective solvent. | Session 62: Polymer Networks, Gels, and Elastomers: Mechanics |
| 1010 | Fracture of Model End-Linked Networks | Barney, Christopher; Ye, Ziyu; Sacligil, Ipek; Tew, Gregory; Riggleman, Robert; Crosby, Alfred | A novel theory of network fracture that accounts for loop defects by drawing on recent advances in network elasticity is proposed. | Session 62: Polymer Networks, Gels, and Elastomers: Mechanics |
| 1011 | Unveiling the effects of molecular topology on the viscoelasticity of entangled polymers under gelation | Zou, Weizhong; Sourakov, Alexandra; Rebello, Nathan; Lin, Tzyy-Shyang; Olsen, Bradley; Johnson, Jeremiah | Based on the effective potential in primitive path fluctuations for the relaxation of star polymers [Milner & McLeish, Macromolecules 1997], we propose a novel strategy, i.e., by defining effective relaxation potentials at the “termini” of each polymer strand in a hierarchical manner, to determine the timely movement of the relaxation “front” [Read et al. | Session 62: Polymer Networks, Gels, and Elastomers: Mechanics |
| 1012 | Constitutive modelling of responsive and non-responsive polymer gels with limited compressibility | Nemani, Priyanka; Ayyagari, Ravi Sastri; Dayal, Pratyush | Here, we develop the chemo-mechanical theory for modelling these systems under isothermal conditions. | Session 62: Polymer Networks, Gels, and Elastomers: Mechanics |
| 1013 | New Insights into the Chain Dynamics and Microstructure of Highly Crosslinked Polymer Networks as a Function of Network Heterogeneity | Jones, Brad; Alam, Todd; Celina, Mathias; Lee, Sangwoo | To this end, we present a detailed investigation of novel photopolymerized thiol-ene networks. | Session 62: Polymer Networks, Gels, and Elastomers: Mechanics |
| 1014 | Deformation of Inhomogeneous End-linked Polymer Networks | Ye, Ziyu; Riggleman, Robert | In this study, we use molecular dynamics simulations to prepare and characterize two-phase polymer networks with one glassy and one rubbery domain. | Session 62: Polymer Networks, Gels, and Elastomers: Mechanics |
| 1015 | Statistical Mechaincs and Phase Transitions of Semiflexible Polymers | Binder, Kurt | Statistical Mechaincs and Phase Transitions of Semiflexible Polymers | Session 63: Polymer Physics Prize Symposium |
| 1016 | Cartilage-inspired superlubricious hydrogels | Klein, Jacob | We have emulated nature by constructing hydrogels exposing similar PC-based boundary layers at their surfaces, and by incorporating such PC lipids in the hydrogel bulk we achieve self-maintaining lubricant layers which permanently reduce the friction and wear of the hydrogels by up to a 100-fold or more, down to the superlubrication level (coefficient of friction < 0.01) at contact stresses up to many MPa. | Session 63: Polymer Physics Prize Symposium |
| 1017 | Some Thoughts On Polyelectrolyte Persistence Length | Pincus, Philip | This presentation will discuss recent experiments and theoretical thoughts that might contribute to unraveling this dilemma. | Session 63: Polymer Physics Prize Symposium |
| 1018 | Conformational properties and phase behavior of polymers in ionic liquids | Yethiraj, Arun | This talk focuses on computational studies of PEO in imidazolium ILs. | Session 63: Polymer Physics Prize Symposium |
| 1019 | Phase transitions in single grafted molecules | Schmid, Friederike; Qi, Shuanhu; Zhang, Shuangshuang; Skvortsov, Alexander; Klushin, Leonid | We present a dynamic effective interface model which reproduces these observations an provides an excellent quantitative description of the simulation data. | Session 63: Polymer Physics Prize Symposium |
| 1020 | Anisotropic hydrolysis susceptibility in deformed polydimethylsiloxanes | Kroonblawd, Matthew; Goldman, Nir; Lewicki, James | Using two levels of quantum chemical theory, we identify a possible electronic driver for strain-induced chemical susceptibility in deformed polydimethylsiloxane (PDMS) chains. | Session 64: Polymers Under Extreme Environmental Conditions |
| 1021 | Relating Electrical Properties of Highly Disordered Insulating Materials via the Dispersion Parameter | Gibson, Zachary; Dennison, John | Relating Electrical Properties of Highly Disordered Insulating Materials via the Dispersion Parameter | Session 64: Polymers Under Extreme Environmental Conditions |
| 1022 | Atomistic analysis of PBO carbonization process with ReaxFF Reactive Force Field | Kowalik, Malgorzata; Ashraf, Chowdhury; Rajabpour, Siavash; Damirchi, Behzad; Akbarian, Dooman; Mao, Qian; van Duin, Adri | Based on our ReaxFF atomistic-scale reactive molecular dynamics simulations of the direct carbonization of the PBO we proposed a mechanism that might be responsible for an improvement of the mechanical characteristics of the PBO-based CFs with ultrafast heating rate treatment observed in experiment. | Session 64: Polymers Under Extreme Environmental Conditions |
| 1023 | Characterization of the shock response of heterogenous polymer foams using multi-point PDV measurements | Lang, John; Huber, Rachel; Maerzke, Katie; Dattelbaum, Dana | Characterization of the shock response of heterogenous polymer foams using multi-point PDV measurements | Session 64: Polymers Under Extreme Environmental Conditions |
| 1024 | Investigating the Shock Properties of Polycarbonate | Hawreliak, James | We present measurements of the optical properties of polycarboante at 1550nm and 532nm, the two waves lengths used for velocity interferometery in shock wave experiments. | Session 64: Polymers Under Extreme Environmental Conditions |
| 1025 | Polyimide Two-Wave Structure Produced by Shock Compression | Huber, Rachel; Bartram, Brian; Dattelbaum, Dana; GIbson, Lloyd; Lang, John | Through gas gun-driven planar impact we have observed a two-wave structure in PI with velocimetry probes. | Session 64: Polymers Under Extreme Environmental Conditions |
| 1026 | 3D-printed polymeric foam under constant compressive strain: constitutive and multiscale models of long-term property changes | Maiti, Amitesh | This talk will highlight several recent results based on the above measurements, including: (1) the prediction of long-term property changes through time-temperature superposition, with uncertainty margins created using statistical bootstrap; (2) the development of an “age aware” constitutive materials model using the Ogden hyperfoam formalism in a Tobolsky two-network scheme; and (3) finite-element stress analysis within X-ray-CT-imaged foam microstructures that illustrates the superior stability of certain 3D printed close-packed frameworks. | Session 64: Polymers Under Extreme Environmental Conditions |
| 1027 | Features of shock Hugoniot measurements of underdense materials | Dattelbaum, Dana; Coe, Joshua; Branch, Brittany | We present a summary of features of shock Hugoniots of porous polymers over a range of initial densities, and show the interplays between initial density, shock stress, and normal vs. anomalous regimes. | Session 64: Polymers Under Extreme Environmental Conditions |
| 1028 | Efficient Shockwave Energy Dissipation in Dynamic PDMS Networks | Evans, Christopher; Sottos, Nancy; Lee, Jaejun; Porath, Laura; Jing, Brian | We hypothesize and demonstrate that dynamic bonds in polydimethylsiloxane (PDMS) networks can be used as an effective mechanism for dissipating energy, in particular from a shockwave. | Session 64: Polymers Under Extreme Environmental Conditions |
| 1029 | Synthesis and Self-Assembly of Multi-Patch Functional Colloids | Böker, Alexander | This talk will discuss the creation of artificial materials systems which can be programmed to self-assemble and may even allow self-replication of structures. | Session 64: Polymers Under Extreme Environmental Conditions |
| 1030 | Surface hardness enhancement of ion bombarded polycarbonate | Yeo, Sunmog; Lee, Chang Young; Cho, Won-Je; Hwang, Yong-Seok; Kim, Chorong; Kim, Dong-Seok | We discuss the surface hardness enhancement of PC based on these results. | Session 64: Polymers Under Extreme Environmental Conditions |
| 1031 | Formation of Pickering Emulsions Using Nanodiamonds | Farias, Barbara; Brown, Derek; Hearn, Allison; Khan, Saad | We examine here the use of nanodiamonds (ND), a relatively novel carbonaceous filler with high adsorption activity, small size, and large surface area to create solid stabilized emulsions. | Session 65: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 1032 | Utilizing Inorganic Nanoadditives to Influence the Surface Properties of Polymer Films | Anastasiadis, Spiros; Krasanakis, Fanourios; Theodorakis, Antigonos; Chrissopoulou, Kiriaki | In this work, we report on the development of superhydrophobic and water repellent polymer coatings by utilizing nanoadditives of different geometries and size. | Session 65: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 1033 | Interfacial Dynamics of Confined Microgel Liquids on Soft Surfaces | Lin, Kehua; Zhu, Yingxi Elaine | In this work, we employed poly(N-isopropylacrylamide) (PNIPAM) microgels of varied crosslinking density as the confined liquids as well as confining surface coatings. | Session 65: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 1034 | How osmotic pressure governs sliding and surface structures of swollen crosslinked hydrogels | Bonyadi, Shabnam; Johnson, Christopher; Kim, Jiho; Reale, Erik; Atten, Michael; Dunn, Alison | Here I present two vignettes of the role of osmotic pressure in understanding hydrogel lubrication. | Session 65: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 1035 | Bio-inspired surface modification of PDMS to reduce dry friction | Wang, Mengyuan; Ghosh, Sujan; Blevins, Adrienne; Stafford, Christopher; Kilgore, Jason; Huang, Sijia; Zou, Min; Ding, Yifu | This study aims to mimic such functional skins by modifying both the stiffness and topography of the elastomeric surfaces. | Session 65: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 1036 | Friction and wear of polyzwitterionic brush-grafted surfaces | Serfass, Christopher; Roe, Emily; Hsiao, Lilian | Inspired by the hydrophilic biomacromolecules adsorbed to the surface of articular cartilage, we investigate the tribology of betainized poly(2-(dimethylamino)ethyl methacrylate) (PDMAEMA) brushes grafted on soft poly(dimethyl siloxane) (PDMS) and hard silicon substrates. | Session 65: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 1037 | Surface Forces Apparatus Measurements Between Oppositely Charged Polyelectrolyte Brushes as a Function of Ionic Strength | Mastropietro, Dean; Tirrell, Matthew | Surface Forces Apparatus Measurements Between Oppositely Charged Polyelectrolyte Brushes as a Function of Ionic Strength | Session 65: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 1038 | Tribology of soft colloidal microgels: An oral perspective | Sarkar, Anwesha | A case study 4 will be presented on how these microgels can act as viscosity modifiers of the continuum, where the lubrication performance can be quantitatively described using the Newtonian plateau value ( η ∞). | Session 65: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 1039 | Pore-size dependence and glassy behavior of hydrogel friction on smooth surfaces | Cuccia, Nicholas; Pothineni, Suraj; Wu, Brady; Burton, Justin | Using a custom-built, continuous pin-on-disc tribometer, here we identify three distinct regimes of frictional behavior for both polyacrylamide (PAAm) and agarose hydrogel spheres on smooth surfaces. | Session 65: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 1040 | Study of the tribological behavior of hydrogel-like materials with an extended Surface Forces Apparatus | Espinosa-Marzal, Rosa; Shoaib, Tooba | In this talk, we will present steady and dynamic shear measurements with an extended surface forces apparatus (eSFA) on hydrogel thin films under modulated compression. | Session 65: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 1041 | Indentation of a microparticle into an oil-coated, soft silicone surface | Glover, Justin; Pham, Jonathan | A simple model that balances the capillary force of the oil layer with the elastic force from the substrate is proposed to predict the position of the particle. | Session 65: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 1042 | Effect of Molecular Architecture on the Conformational Relaxation for Interfacial Polymer Chains | Nguyen, Hung; Kawaguchi, Daisuke; Tanaka, Keiji | Using sum-frequency generation spectroscopy, we here report the thermal annealing effect on chain conformations of polystyrene (PS) with different molecular architecture near at the quartz interface. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1043 | In Situ Synchrotron Radiation X-ray Scattering Evaluation of Domain Size and Spacing of Thermoplastic Elastomer under Elongation | Dechnarong, Nattanee; Kamitani, Kazutaka; Cheng, Chao-Hung; Masuda, Shiori; Nozaki, Shuhei; Nagano, Chigusa; Amamoto, Yoshifumi; Kojio, Ken; Takahara, Atsushi | In Situ Synchrotron Radiation X-ray Scattering Evaluation of Domain Size and Spacing of Thermoplastic Elastomer under Elongation | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1044 | Structure and Physical Properteis of Zwitter Ionic Polyelectrolyte Brushes at Aquesous Interface | Takahara, Atsushi | In this presentation, our recent researches on control of wettability and adhesion through precise design of polyelectrolyte brush surfaces are presented. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1045 | Highly Branched Polymers with High Ether Oxygen Content for Membrane CO2/N2 Separation | Lin, Haiqing | This work demonstrates that harnessing the interactions between polymers and CO 2 may provide unprecedented opportunities in designing gas separation membranes with robust performance under practical conditions. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1046 | Protein Resistant Property of Nanometer-Scale Architecture of Polymer Chains | Endoh, Maya; Salatto, Daniel; Huang, Zhixing; Koga, Yuto; Bajaj, Yashasvi; Yavitt, Benjamin; Carrillo, Jan-Michael; Nykypanchuk, Dmytro; Koga, Tad | We recently reported that a few nanometer-thick polymer layer formed on a solid, which consists of physisorbed non-charged homopolymer chains, exhibits anti-fouling properties against a model protein, bovine serum albumin (BSA), independent of polymer hydrophilicity/hydrophobicity[1]. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1047 | Linear vs Star polymers in Hydrogen-Bonded Assemblies | Aliakseyeu, Aliaksei; Ankner, John; Sukhishvili, Svetlana | We report on the effect of the molecular architecture of poly(ethylene oxide), PEO (linear vs. 6-arm polymer, lPEO and sPEO, respectively) and molecular weight of poly(methacrylic acid) (PMAA) on hydrogen-bonding assembly of these polymers. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1048 | Effect of Branches and Cycles on Polymer Melt Surface Dynamics | Foster, Mark | We have studied the surface fluctuations with X-ray Photon Correlation Spectroscopy for melts of well-defined, anionically polymerized polystyrenes of various architectures, including linear, 6 arm star, pom-pom, comb and cyclic architectures. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1049 | Dilute solution structure of bottlebrush polymers | Dutta, Sarit; Pan, Tianyuan; Wade, Matthew; Walsh, Dylan; Rogers, Simon; Guironnet, Damien; Sing, Charles | We present results from Brownian Dynamics and Monte Carlo simulations on bottlebrush conformations in dilute solution, emphasizing the role of side chain length and grafting density on the size, shape, and intramolecular structure of a bottlebush molecule. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1050 | Morphology and Dynamics of Catenanes in Dilute Solutions and at Liquid/Liquid Interface | Akbari, Saeed; Khani, Shaghayegh; Maia, Joao; Tsige, Mesfin | This includes the comprehensive study of the effect of chain flexibility, solvent quality and interface as deterministic factors that influence the morphology and dynamics of the catenanes. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1051 | Bottlebrush Polymers in the Melt and Polyelectrolytes in Solution Share Common Structural Features | Sarapas, Joel; Martin, Tyler; Chremos, Alexandros; Douglas, Jack; Beers, Kathryn | Correspondingly, we constructed a library of isotopically labeled bottlebrush molecules and measured the bottlebrush correlation peak position q* = 2 π / ξ by neutron scattering and simulations. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1052 | Effect of Chain Architecture on the Structure, Diffusion, and Swelling in Thin Polymer Films | Akgun, Bulent; Kirevliyasi, Makbule; Caglayan, Ayse; Hong, Kunlun; Uhrig, David; Koga, Tadanori; Yuan, Guangcui; Satija, Sushil | In this work, we have investigated the role of chain architecture on the adsorption, diffusion and swelling in supercritical carbon dioxide (ScCO 2) using well-defined linear, star, centipede and comb polystyrene (PS). | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1053 | Molecular conformation of rigid cyclic and branched polymers in solution | Terao, Ken | We found that local helical structure for the cyclic polymers are appreciably extended and therefore the main chain is more flexible than that for the corresponding linear chain. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1054 | Scattering from Melts of Combs and Bottlebrushes: Molecular Dynamics Simulations and Theoretical Study | Liang, Heyi; Wang, Zilu; Dobrynin, Andrey | We use coarse-grained molecular dynamics simulations to establish correlations between peak position in the static structure factor S(q) of combs and bottlebrushes in a melt and their architectural parameters such as degree of polymerization of the side chains n sc and number of backbone bonds n g between side chain grafting points. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1055 | Impact of Architectural Asymmetry on Frank-Kasper Phase Formation in Block Polymer Melts | Chang, Alice; Bates, Frank | In this talk, we will discuss the connections between molecular architecture and symmetry selection in block polymers. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1056 | Molecular architecture directs linear-bottlebrush-linear triblock copolymers self-assemble to soft, reprocessable elastomers | Nian, Shifeng; Lian, Huada; Gong, Zihao; Zhernenkov, Mikhail; Qin, Jian; Cai, Liheng | Molecular architecture directs linear-bottlebrush-linear triblock copolymers self-assemble to soft, reprocessable elastomers | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1057 | Structure of bottlebrush polymers end-grafted to a planar surface | Paturej, Jaroslaw; Jungmann, Paul; Sommer, Jenz-Uwe; Kreer, Torsten | We conducted coarse-grained molecular dynamics simulations and scaling theory of the equilibrium structure of planar brushes formed by bottlebrush polymers. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1058 | Self-assembly of Bottlebrush Amphiphilic Polymers Near/On Surfaces: Coarse-grained Molecular Dynamics Simulation Study | Wessels, Michiel; Jayaraman, Arthi | In this talk, we will present our recent work using coarse-grained molecular dynamics simulations to elucidate how branched polymer architecture affects the assembly in solutions of amphiphilic block copolymers near/on surfaces. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1059 | Effects of Ionic Groups on Dynamics of Linear-Star Polymer Blends: A Molecular Dynamics Simulation Study | Senanayake, Manjula; Grest, Gary; Perahia, Dvora | We find that for non-charged blends the short linear and star polymer chains are miscible. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1060 | Complete photonic band gaps with nonfrustrated ABC bottlebrush copolymers | Lequieu, Joshua; Delaney, Kris; Fredrickson, Glenn | To achieve this, we have developed a computational tool that couples self-consistent field theory (SCFT) simulations to Maxwell’s equations, thereby permitting a direct link between molecular design, self-assembly and the resulting photonic band structure. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1061 | Polydispersity Stabilized Complex Morphologies in Poly(styrene-b-methyl methacrylate) Diblock Copolymers | Kim, Inho; Li, Sheng | In this study, we synthesized a series of poly(styrene- b-methyl methacrylate) (PS-PMMA) diblocks where dispersity of both blocks were systematically varied. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1062 | Molecular Design of Post-functionalizing Block Copolymers for Versatile Morphologies | Hayakawa, Teruaki; Yamazaki, Seina; Yoshimura, Yasunari; Nabae, Yuta | In this study, we demonstrated a new approach for creating bicontinuous microphase-separated structures using the post-functionalization of side-chain type block copolymers. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1063 | Poly(Styrene-block-Glyicdyl Methacrylate-block-Methyl Methacrylate) as a Versatile Platform for Exploring the Phase Diagram of Linear Triblock Copolymers | Wylie, Kevin; Dong, Lei; Nabae, Yuta; Hayakawa, Teruaki | We have designed a new linear triblock consisting of poly(styrene- b-glycidyl methacrylate- b-methyl methacrylate) as a new platform for exploring the phase diagram of linear triblock copolymers. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1064 | Helical sense of wrapped belts in star terpolymers via slice and view scanning electron microscopy | Shan, Wenpeng; Feng, Xueyan; Polymeropoulos, George; Hadjichristidis, Nikos; Thomas, Edwin | We study the self-assembly behavior of well-defined 3-miktoarm star terpolymers consisting of polyisoprene (PI), polystyrene (PS), and poly(2-vinylpyridine) (P2VP), (PI) 2-b-PS-b-P2VP. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1065 | Molecular dynamics simulations and neutron scattering provide an atomistic level understanding of the self-assembly of poloxamines | Ziolek, Robert; Gonzalez-Gaitano, Gustavo; Dreiss, Cecile; Lorenz, Christian | By integrating molecular dynamics simulations and neutron scattering, we have studied different poloxamines (Tetronics), a family of star-shaped block copolymers that show promise as controlled release drug delivery agents. | Session 66: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 1066 | Solvent-Non-Solvent Rapid Injection for the Preparation of Hierarchically Ordered Hydrogels | Hickey, Robert | We have developed a universal and quantitative method for producing physically crosslinked hydrogels exhibiting tunable mechanical properties superior to typical physically crosslinked triblock copolymer hydrogels, and interesting structural color properties. | Session 67: Processing-Dependent Nanoscale Structures in Polymers and Predictive Methods |
| 1067 | Understanding and controlling metal oxide growth within block copolymers | Shomrat, Neta; Weisbord, Inbal; Azoulay, Rotem; Barick, Barun; Simon, Assaf; Segal-Peretz, Tamar | Here we investigate the principles that govern SIS growth in homopolymers and block copolymers using cominnation of in situ growth characterization, 3D TEM tomography, and quantum mechanical calculations. | Session 67: Processing-Dependent Nanoscale Structures in Polymers and Predictive Methods |
| 1068 | Process-directed self-assembly: Do we understand the collective short-time dynamics in multicomponent polymer melts? | Mueller, Marcus | Examining simple, prototypical examples, we highlight the role of internal modes and indicate how dynamic SCFT can be generalized to include the consequences of the subdiffusive single-chain dynamics for the collective kinetics on times comparable to the Rouse-relaxation time. | Session 67: Processing-Dependent Nanoscale Structures in Polymers and Predictive Methods |
| 1069 | Nonsolvent Induced Phase Separation in Polymer Droplets | Tree, Douglas; Alhasan, Rami; Banks, Dakota; Wilcoxson, Tanner | In our approach, we use simulations of a phase-field model of a polymer solution to examine the effect of mass transfer, hydrodynamics and geometry on the formation of microstrucure. | Session 67: Processing-Dependent Nanoscale Structures in Polymers and Predictive Methods |
| 1070 | Arrested mobility and thermal fluctuation effects on the mass transfer induced phase separation of ternary polymer solutions | Garcia, Jan Ulric; Tree, Douglas; Iwama, Tatsuhiro; Delaney, Kris; Fredrickson, Glenn | In this work, we use phase-field models of the ternary polymer-nonsolvent-solvent system to solve the coupled convection-diffusion and momentum equations that describe membrane formation. | Session 67: Processing-Dependent Nanoscale Structures in Polymers and Predictive Methods |
| 1071 | Precision polymer nanoparticles | O’Reilly, Rachel | PISA offers an elegant solution to the tedious procedures of conventional self-assembly by forming the particles in situ as the polymerization progresses. | Session 67: Processing-Dependent Nanoscale Structures in Polymers and Predictive Methods |
| 1072 | Molecular Modeling of Poly(methylmethacrylate-block-acrylonitrile) as Precursors of Porous Carbon Fibers | Hao, Xi; Serrano, Joel; Liu, Tianyu; Khan, Assad Ullah; Botset, Brandon; Stovall, Benjamin; Xu, Zhen; Guo, Dong; Cao, Ke; Liu, Guoliang; Cheng, Shengfeng | To expedite materials discovery, we perform molecular dynamic simulations for a series of poly(methylmethacrylate- block-acrylonitrile) (PMMA- b-PAN) with various block molecular weights and develop a model to characterize the morphology and compute the interfacial area of PMMA- b-PAN melts. | Session 67: Processing-Dependent Nanoscale Structures in Polymers and Predictive Methods |
| 1073 | Phase diagram for diblock copolymer melts from Langevin field-theoretic simulations | Beardsley, Tom; Matsen, Mark | Here, we apply Langevin FTS (L-FTS) to AB diblock copolymer melts, where the composition field fluctuates via Langevin dynamics but the saddle-point approximation is still applied to the pressure field that enforces incompressibility. | Session 67: Processing-Dependent Nanoscale Structures in Polymers and Predictive Methods |
| 1074 | Entanglements in block copolymers self-assembled into lamellae morphology | Garcia, Nicolas; BARRAT, Jean-Louis | In this work, we investigate the viscoelastic properties of BCPs when segregating in a lamellar morphology. | Session 67: Processing-Dependent Nanoscale Structures in Polymers and Predictive Methods |
| 1075 | Systematic construction of the dynamic density functional theory for inhomogeneous polymer systems | Mantha, Sriteja; Schmid, Friederike | In this talk, we will put forward a physically motivated approach to compute the Λ αβ(r,r’) with the objective to improve the DDFT predictions. | Session 67: Processing-Dependent Nanoscale Structures in Polymers and Predictive Methods |
| 1076 | Spectrally-Accurate Linear-Scaling Self Consistent Field Theory and Applications | Vigil, Daniel; Garcia-Cervera, Carlos; Delaney, Kris; Fredrickson, Glenn | We present a new algorithm for numerical polymer self-consistent field theory (SCFT) that has spectral accuracy in the contour dimension while maintaining near-linear computational cost scaling with number of contour sample points, which no other reported algorithm achieves. | Session 67: Processing-Dependent Nanoscale Structures in Polymers and Predictive Methods |
| 1077 | Open-source SCFT on graphics processing units | Cheong, Guo Kang; Chawla, Anshul; Morse, David; Dorfman, Kevin | We present a GPU-accelerated self-consistent field solver parallel to the open-source Polymer Self-Consistent Field (PSCF) codebase. | Session 67: Processing-Dependent Nanoscale Structures in Polymers and Predictive Methods |
| 1078 | Silk-inspiration: hierarchy, assembly, and mechanics in polyurea-polypeptide hybrids | Korley, LaShanda; Jang, Daseul | Inspired by spider silk, we have designed a series of polymer-peptide polyurethane/ureas to explore the hierarchical arrangement critical to energy absorption and mechanical enhancement. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1079 | Osmotic Swelling Behavior of Ionic Cylindrical Microgels | Alziyadi, Mohammed; Denton, Alan | Within a cell model, we derive an exact statistical mechanical theorem for the electrostatic osmotic pressure of a cylindrical microgel to study the dependence of microion distribution and osmotic pressure on equilibrium size. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1080 | Swelling-induced Morphological Deformation and Constitutive Relation of Soft Materials in Micro-patterned Hydrogel | Bae, Jung Gun; Lee, Won Bo | In this presentation, we propose modified nonlinear stress-strain relationship of our synthesized gels in scope of both continuum and molecular scales and compare it with our experimental results. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1081 | Dynamics of 3D polymer gel with reversible linkers | Biswas, Santidan; Yashin, Victor; Balazs, Anna | We utilize the gel lattice-spring approach to develop the 3D computational model of polymer gels containing the temporary crosslinks. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1082 | Phototunable Viscoelasticity in Hydrogels Through Thioester Exchange | Carberry, Benjamin; Rao, Varsha; Anseth, Kristi | We present a cell culture substrate based on thioester exchange chemistry where viscoelasticity of the biophysical environment can be modulated in situ with light and the photoinitiated thiol-ene ‘click’ reaction. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1083 | Toughening mechanism of tough and self-healing physical hydrogels | CUI, KUNPENG; Gong, Jian Ping | In this work, we used real time small-angle X-ray scattering (SAXS) to study the toughening mechanism of PA hydrogels. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1084 | Anisotropic Hollow Microgels That Can Adapt Their Size, Shape, and Softness | Nickel, Anne; Scotti, Andrea; Houston, Judith; Crassous, Jerome; Pedersen, Jan Skov; Richtering, Walter | With such models, we demonstrated the existence of the cavity and simultaneously the anisotropic character of the microgels. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1085 | Osmotic Pressure of Permeable Ionic Microgels | Denton, Alan; Alziyadi, Mohammed | Within the cell model, we derive the electrostatic contribution within Poisson-Boltzmann (PB) theory, by minimizing a free energy functional with respect to electrostatic potential, and extract the gel pressure from the pressure tensor. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1086 | Tuning Diblock Copolymer Morphologies by Stimuli-Responsive Supramolecular Interactions | Zhang, Xiangyu; Zong, Jing; Meng, Dong | To offer microscopic insights into this process, here we present a simulation study of diblock copolymers blended with homopolymers that are associative to one of the blocks through supramolecular forces. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1087 | On the solvation of elastin-like polypeptides in aqueous mixtures | Zhao, Yani; Singh, Manjesh; Kremer, Kurt; Cortes Huerto, Robinson; Mukherji, Debashish | In this work, we compare conformational behavior of ELPs in aqueous-ethanol and -urea mixtures using explicit solvent generic simulations. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1088 | Chemomechanical origin of directed gel locomotions driven by intenal chemical pulses | Gao, Qingyu; Ren, Lin; Epstein, Irving | Our previous work reported the directed locomotion of self-oscillating polymer gels in asymmetric environments, such as retrograde and direct wave locomotion, reciprocal migration, photophobic and phototropic movement. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1089 | Competition between Hydrophobic and Electrostatic Interactions determine pH-responsive Supramolecular Self-assembly | Chakraborty, Saikat; Berac, Christian; Besenius, Pol; Speck, Thomas | We present results from a molecular dynamics simulations study, inspired by experiments on pH-regulated self-assembly into filaments. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1090 | Detection of Polypeptide Conformational Transitions in Solution via Sound Velocity and Optical Rotation | Blake, Alyssa; Parkinson, Graham; Russo, Paul | Detection of Polypeptide Conformational Transitions in Solution via Sound Velocity and Optical Rotation | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1091 | Giant hyaluronan polymer brushes display polyelectrolyte brush polymer physics behavior | Faubel, Jessica; Patel, Rhiddi; Curtis, Jennifer; Brettmann, Blair | In this study, we explored the stimulus response of the brush to ionic strength and solvent changes. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1092 | Detecting Bacteria with Plasmonic Microcapsules | Dreyfus, Remi; Burel, Céline; Murray, Christopher; Donnio, Bertrand | Here, we show how to combine optically active plasmonic gold nanoparticles and pH-responsive thin shells into “plasmocapsules”. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1093 | Enzyme-Responsive Materials for Regenerative Medicine | Heilshorn, Sarah | Enzyme-Responsive Materials for Regenerative Medicine | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1094 | Shape Control of Charge-patterned Nanocontainers | Brunk, Nicholas; Jadhao, Vikram | Shape Control of Charge-patterned Nanocontainers | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1095 | A simple mechanical model for synthetic catch bonds | Dansuk, Kerim; Keten, Sinan | Here, we have demonstrated that a simple mechanical design based on a tweezer-like mechanism can exhibit catch bond characteristics under thermal excitations. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1096 | Towards Tumor pH Detection Using Plain Radiography: An Injectable pH-Responsive Polyacrylic Acid Based Hydrogel Biosensor | Kiridena, Sachindra; Wijayaratna, Uthpala; Arifuzzaman, Md.; Anker, Jeffrey | Towards Tumor pH Detection Using Plain Radiography: An Injectable pH-Responsive Polyacrylic Acid Based Hydrogel Biosensor | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1097 | Modulation of hydrogel biophysical properties using photoadaptable chemistry improves formation of intestinal organoids | Yavitt, Max; Brown, Tobin; Hushka, Ella; Dempsey, Peter; Anseth, Kristi | We use the adaptable allyl sulfide (AS) photochemistry to tune hydrogel biophysical properties through on demand network reorganization. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1098 | Biosensor physics: DNA folding in a crowded environment | Taylor, Mark; Paul, Wolfgang | We develop a coarse-grained model for ssDNA (based on a flexible hard-sphere chain with square-well patch interactions that accounts for both H-bonding and base-pair stacking) and use it to examine the entropic effects associated with surface crowding. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1099 | Effect of Nanoparticle Surface Functionality on Magnetic and Interfacial Properties of Iron Oxide–Poly(ethylene oxide) Nanocomposites | Weiblen, Donovan; Gionta, Grace; Rende, Deniz; Akcora, Pinar; Ozisik, Rahmi | In the current work, the impact of surface coating of iron oxide (Fe 3O 4) NPs on interfacial heat transfer, bulk magnetization properties, and structure of poly(ethylene oxide), PEO, nanocomposites was explored. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1100 | Ordering hard-sphere particle suspensions by medium crystallization: Effect of size and interaction strength | Gimenez-Pinto, Vianney | Here, I numerically investigate the effect of particle-size and solvent-size in the process of solidification templating by implementing a simple coarse-grain model for the kinetics of hard-sphere particles at the melt/crystal interface. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1101 | Exploring Solution Behavior of Fully Rigid “Block Copolymers” with Sphere-Rod Molecular Architecture | LUO, JIANCHENG; Liu, Tong; Cheng, Stephen; Liu, Tianbo | Here, we explore solution behavior of fully rigid“block copolymers”hybrid macromolecules based on spherical polyoxometalates and rod-like oligofluorenes. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1102 | Stimuli-responsive phase behavior of block copolymers in ionic liquids | Seitzinger, Claire; Hall, Cecilia; Lodge, Timothy | We explore the light-mediated phase behavior of a diblock copolymer, poly(methyl methacrylate)- b-poly(benzyl methacrylate- s-4-phenylazophenyl methacrylate), in a selective ionic liquid solvent, 1-alkyl-3-methyl imidazolium bis(trifluoromethylsulfonyl)imide. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1103 | Exploring the Limits of Actuation Force Output of Stretch-based Deformation of Liquid Crystalline Elastomers | MCCRACKEN, JOSELLE; Lynch, Kelsey; White, Timothy | We describe several facile approaches for accessing thick LCE actuators (>30x a standard film), including the preparation of devices with interlaid compliant electrodes that allow rapid electrothermal deformation in the multi-laminate LCEs. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1104 | Electro-responsive Ionic Liquid Crystal Elastomers | Feng, Chenrun; Rajapaksha, Chathuranga Prageeth; Kaphle, Vikash; Lussem, Bjorn; Kyu, Thein; Jakli, Antal | We will describe the preparation, physical properties and electric bending actuation of a new class of active materials – ionic liquid crystal elastomers (iLCEs). | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1105 | Voltage-induced deformation in soft dielectric elastomers | Ghosh, Abhishek; Basu, Sumit | We have modelled the behaviour of a soft deformable dielectric body under the combined effect of mechanical loading and electric field through non-linear finite element analysis.These materials are capable of large voltage-induced deformation, but achieving it in practice poses serious challenge due to electromechanical instability and electric breakdown. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1106 | Tough, Responsive and Soft Biomaterials for Tissue Repair and Regeneration | Li, Jianyu | This talk will highlight how to leverage a variety of physical, chemical and mechanical cues to finely tune the interactions between tissues and biomaterials to promote tissue repair and regeneration. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1107 | Flexoionic effect of Ionic Liquid Crystal Elastomers | Rajapaksha, Chathuranga Prageeth; Feng, Chenrun; Piedrahita, Camilo; Albehaijan, Hamad; Kaphle, Vikash; Paudel, Pushpa; Lussem, Bjorn; Kyu, Thein; Jakli, Antal | Here we report the flexoionic effect of iLCEs. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1108 | Statistical field theory model for Liquid Crystal Elastomers | Khandagale, Pratik; Dayal, Kaushik; Majidi, Carmel | We develop a statistical mechanics-based field theoretic model for LCE response to enable us to probe these questions. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1109 | Branching out and back: Reconfigurable nematic drops driven by molecular heterogeneity | Wei, Wei-Shao; Xia, Yu; Ettinger, Sophie; Wang, Yuchen; Yang, Shu; Yodh, Arjun | Here we report reconfigurable nematic liquid crystal oligomer drops, which reveal, surprisingly, that molecular heterogeneity facilitates equilibrium transitions among dramatically different morphological structures, via spatial segregation. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1110 | Imaging crack propagation in tough model gels by ultrasound elastography | Le Blay, Heiva; Deffieux, Thomas; Tanter, Mickael; Marcellan, Alba | This approach offers new insights into soft matter fracture. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1111 | Photoisomerization in a Glassy Matrix: Predicting a Broad Distribution of Dynamics with Machine Learning | Salerno, Kenneth; Sirk, Timothy; De Pablo, Juan | We apply methods from structural analysis of an ideal disordered solid [1] to an all-atom molecular system for the first time, predicting a propensity to isomerize as an analog to “softness.” | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1112 | Response of Polymer Conformations to Crowded Environments | VanDonselaar, Kurt; Kurtti, Matthew; Denton, Alan | To efficiently study conformations of crowded polymers in good solvents, we adopt a coarse-grained model of a polymer as a penetrable ellipsoid whose size and shape fluctuate according to the statistics of a self-avoiding walk [1]. | Session 68: Responsive Polymers, Soft Materials, and Hybrids |
| 1113 | Self-Healing Recovery and Dynamics of Associating Polymers under Uniaxial Extension | Alvarez, Nicolas; Hinton, Zachary | In this work we use filament stretching uniaxial extension to probe the recovery of unentangled and entangled hydrogen bonding polymers. | Session 69: Revealing the Microscopic Dynamics Driving Nonlinear Polymer Flows |
| 1114 | Decoding the viscoelastic response of monodisperse and bidisperse linear polymers under uniaxial extension | van Ruymbeke, Evelyn; Hannecart, Celine; Andre, Alexis; Shahid, Taisir | In the present work, we explore the elongation properties of systematic sets of polymer blends and oligomer solutions in order to understand the molecular origin of this non-universality and the absence of extension thickening for polymer melts. | Session 69: Revealing the Microscopic Dynamics Driving Nonlinear Polymer Flows |
| 1115 | Evidence of Flow-Induced Crystallization in Material Extrusion Additive Manufacturing | Kotula, Anthony | Here, we will show the effect of the material extrusion on the morphology of poly(lactic acid), a common semicrystalline polymer used in material extrusion. | Session 69: Revealing the Microscopic Dynamics Driving Nonlinear Polymer Flows |
| 1116 | How the Microscopic Dynamics of Different Polymer Architectures Drive Nonlinear Extensional Flows | O’Connor, Thomas; Hopkins, Austin; Ge, Ting; Rubinstein, Michael; Robbins, Mark; Grest, Gary | Here, I’ll present molecular simulations for linear, star, and ring polymer melts and blends deformed in uniaxial extensional flow. | Session 69: Revealing the Microscopic Dynamics Driving Nonlinear Polymer Flows |
| 1117 | Polymer Scission in Contraction Flows | Olmsted, Peter; Garrepally, Sandeep; Lequeux, Francois; Jouenne, Stephane | We revisit this old problem using specially-designed microfluidic hyperbolic contraction flows. | Session 69: Revealing the Microscopic Dynamics Driving Nonlinear Polymer Flows |
| 1118 | Molecular Simulations of Poly[n]catenane Dynamics and Rheology | Rauscher, Phillip; Schweizer, Kenneth; Rowan, Stuart; De Pablo, Juan | We observe unusual monomer diffusion and present a Rouse-like model that can qualitatively explain the results. | Session 70: Rheology and Dynamics of Polymer Liquids and Glasses |
| 1119 | Graft Polymers and Entanglements: From Linear Chains to Filaments | Dobrynin, Andrey; Liang, Heyi; Grest, Gary | Graft Polymers and Entanglements: From Linear Chains to Filaments | Session 70: Rheology and Dynamics of Polymer Liquids and Glasses |
| 1120 | Effect of Head-to-Head Association/Dissociation on Relaxation of Entangled Chains | Watanabe, Hiroshi; Matsumiya, Yumi; Kwon, Youngdon | Effect of Head-to-Head Association/Dissociation on Relaxation of Entangled Chains | Session 70: Rheology and Dynamics of Polymer Liquids and Glasses |
| 1121 | Unified analytic expressions for the entanglement length, tube diameter, and plateau modulus in polymer melts | Hoy, Robert; Kröger, Martin | By postulating that the contributions to the dimensionless plateau modulus from flexible-, semiflexible-, and stiff-chain entanglement mechanisms combine additively (in parallel), and testing this postulate with molecular dynamics simulations and topological analyses of Kremer-Grest bead-spring polymer melts, we obtain analytic expressions that quantitatively predict the plateau modulus G, the entanglement length N e, and the tube diameter a in melts that span three orders of magnitude in l K /p, where l K and p are respectively the Kuhn and packing lengths. | Session 70: Rheology and Dynamics of Polymer Liquids and Glasses |
| 1122 | The Source of Strain Hardening in Glassy Polymers Investigated by Molecular Dynamics and Brownian Dynamics Simulations | Larson, Ronald; Hoy, Robert; Moghadam, Soroush; Zou, Weizhong | Using both fine-grained Molecular Dynamics (MD) simulations and coarse-grained simulations we show how strain hardening in polymeric glasses under uniaxial extension arises from highly stretched strands that form as the polymer chains deform subaffinely on increasing length scales as strain increases. | Session 70: Rheology and Dynamics of Polymer Liquids and Glasses |
| 1123 | Predicting time-temperature-superposition breakdown near the glass transition with the Heterogeneous Rouse Model | Simmons, David | Here, we report on predictions of TTS breakdown by the Heterogeneous Rouse Model, which generalizes the Rouse model to incorporate dynamic heterogeneity – the emergence of a distribution of segmental relaxation times at low temperature. | Session 70: Rheology and Dynamics of Polymer Liquids and Glasses |
| 1124 | Relationship Between Large Amplitude Oscillatory Strain (LAOS) Experiments and Commercial Pressure Sensitive Adhesives Applications Testing | Nakatani, Alan; Zhang, Sipei; Ozair, Sehban; Peera, Asghar; Young, Owen; Manning, Kylie; Pearson, Cachae; Ray, Himal | Historically, analytical test methods on pressure sensitive adhesives (PSA’s) have shown poor correlation to applications test results. | Session 70: Rheology and Dynamics of Polymer Liquids and Glasses |
| 1125 | Polymer rheology predictions from first-principles using the slip-link model | Becerra, Diego; Cordoba, Andres; Katzarova, Maria; Andreev, Marat; Venerus, David; Schieber, Jay | Nonetheless, the work demonstrates that theory predictions without adjustable parameters should be possible. | Session 70: Rheology and Dynamics of Polymer Liquids and Glasses |
| 1126 | A priori Determination of the Extensional Viscosity of Polydisperse Linear Polymer Melts | Dorgan, John; Szfranski, John | The algorithm captures molecular details of extensional flow in three dimensions for entangled polymer melts of arbitrary molecular weight distribution across multiple flow regimes from the correct low deformation limit, through the strain-hardening regime, to the high deformation rate strain softening region. | Session 70: Rheology and Dynamics of Polymer Liquids and Glasses |
| 1127 | Thinning and break up of freestanding polymer solutions | Vermant, Jan; Chatzigiannakis, Emmanouil | We have studied the thinning dynamics of concentrated polymer-solutions liquid films experimentally using a modified thin film balance technique. | Session 70: Rheology and Dynamics of Polymer Liquids and Glasses |
| 1128 | Uniaxial Extensional Rheology of Associating Polymers: from Processing to Performance | Hinton, Zachary; Alvarez, Nicolas | In this work, we use filament stretching uniaxial extension to probe the processing window of strongly associating polymers. | Session 70: Rheology and Dynamics of Polymer Liquids and Glasses |
| 1129 | Liquid to soft solid transition in block polymers via low strength magnetic fields | Suresh, Karthika; Calabrese, Michelle | Here, we identify substantial field-induced rheological and structural changes in several coil-coil BCP variants using magneto-rheology and small-angle neutron scattering (SANS). | Session 70: Rheology and Dynamics of Polymer Liquids and Glasses |
| 1130 | Multiscale simulation of a well-entangled polymer melt flow in between two coaxial cylinders under non-isothermal condition | Hamada, Yuji; Sato, Takeshi; Taniguchi, Takashi | It is also found that the temperature-dependent reptation-time-based Weissenberg number is a suitable measure to understand how extent polymer chains are deformed in a range of the shear rate used in this study. | Session 70: Rheology and Dynamics of Polymer Liquids and Glasses |
| 1131 | Polyelectrolyte solutions in complex macro- and micro-scale flows | Metaxas, Athena; Panwar, Vishal; Dutcher, Cari | In this study, a cationic polyacrylamide was used to modify the elasticity of the solution, and with varying concentrations of NaCl to alter the ionic strength of the solution. | Session 71: Rheology and Dynamics of Polymers and Polyelectrolytes |
| 1132 | Measuring packing length in simulations for different polymer architectures | Bobbili, Sai Vineeth; Milner, Scott | In this work, we measure the packing length, as the typical distance of closest approach of two polymer strands in a simulated bead-spring melt. | Session 71: Rheology and Dynamics of Polymers and Polyelectrolytes |
| 1133 | Influence of Sodium Salts on the Swelling and Rheology of Hydrophobically Crosslinked Hydrogels Determined by QCM-D | Vogt, Bryan; Zhang, Mengxue; Douglas, Jack | Here, we investigate model hydrogels with three different sodium salts with anions chosen from the classic Hofmeister series to determine how these counterions influence the swelling and mechanical properties of neutral hydrogels. | Session 71: Rheology and Dynamics of Polymers and Polyelectrolytes |
| 1134 | Effects of humidity on the rheology of supramolecular organogels | Vlassopoulos, Dimitris; Vereroudakis, Emmanouil | Specifically, we investigate the properties of biphenyl tricarboxamides (BPTA) in dodecane which exhibit structural transitions with varying temperature. | Session 71: Rheology and Dynamics of Polymers and Polyelectrolytes |
| 1135 | Rheology of Jammed Silicone Microgels | Duraivel, Senthilkumar; Angelini, Thomas | In this presentation, we will describe our investigations of polydimethylsiloxane (PDMS) microgels. | Session 71: Rheology and Dynamics of Polymers and Polyelectrolytes |
| 1136 | Predicting the plateau modulus from molecular parameters of conjugated polymers | Fenton, Abigail; Colby, Ralph; Gomez, Enrique | Using small angle neutron scattering (SANS), static light scattering (SLS), and oscillatory shear rheology along with the freely rotating chain model we have shown that nine non-crystalline conjugated polymers and three aromatic polymers not only populate a large part of this gap, but that they follow the proposed relationship between b, p, and GN° as well. | Session 71: Rheology and Dynamics of Polymers and Polyelectrolytes |
| 1137 | Accessing Viscoelasticity of PDMS at MHz Frequencies: Physically Intuitive Continuum Mechanics Model for QCM Able to Treat Film Resonance Region | Gagnon, Yannic; Burton, Justin; Roth, Connie | We present a physically intuitive continuum mechanics model with no small frequency-shift approximations that can numerically treat film resonance, accessing a wider range of film thicknesses. | Session 71: Rheology and Dynamics of Polymers and Polyelectrolytes |
| 1138 | Viscoelastic properties of tightly entangled polymeric systems | Inoue, Tadashi | In this talk, by combining simultenous mesurement of strain-induced birefringence, the mode separation of orientation, bending, and tension is carried out on on the linear viscoelasticity of the model materials, and the contribution of each mode is quantitatively discussed. | Session 71: Rheology and Dynamics of Polymers and Polyelectrolytes |
| 1139 | Microphase Separation in Entangled Polymeric Solutions in Extensional Flows | Nafar Sefiddashti, Mohammad Hadi; Edwards, Brian; Khomami, Bamin | To address these questions, we performed a series of NEMD simulations for entangled C 1000H 2002 polyethylene solutions in oligomeric C 16H 32 and benzene solvents. | Session 71: Rheology and Dynamics of Polymers and Polyelectrolytes |
| 1140 | Predicting the Microstructure of Bottlebrush Copolymers | Tabedzki, Christian; Riggleman, Robert | In this talk, we present a field-theoretic model for the structure of bottlebrush copolymers. | Session 71: Rheology and Dynamics of Polymers and Polyelectrolytes |
| 1141 | Interactions between two knots in a stretched DNA molecule | Klotz, Alexander; Soh, Beatrice; Doyle, Patrick | We use microfluidic devices to stretch viral genomic DNA molecules in an elongational electric field, and observe the molecules using fluorescence microscopy. | Session 71: Rheology and Dynamics of Polymers and Polyelectrolytes |
| 1142 | Diffusion of knots in DNA molecules confined in nanochannels | Ma, Zixue; Dorfman, Kevin | We present experimental data on the diffusion of knots in single DNA molecules via a combination of a nanofluidic "knot factory" device and fluorescence microscopy. | Session 71: Rheology and Dynamics of Polymers and Polyelectrolytes |
| 1143 | Dynamics of DNA-bridged particle dumbbells in well-entangled, shear-banding polymer solutions under large amplitude oscillatory shear (LAOS) | Shin, Seunghwan; Dorfman, Kevin; Cheng, Xiang | To elucidate the microscopic dynamics of entangled chains in shear-banding flows, we study the dynamics of DNA-bridged particle dumbbells in the shear-banding flow of well-entangled double-stranded DNA (dsDNA) solutions under LAOS using a rheo-confocal shear cell. | Session 71: Rheology and Dynamics of Polymers and Polyelectrolytes |
| 1144 | How do cells control the length of their flagella? | Kar, Prathitha; Fai, Thomas; Mohapatra, Lishibanya; Kondev, Jane; Amir, Ariel | Here, we show that within a wide class of models, length-control of multiple flagella can only occur if the disassembly (depolymerization) of the flagella is length-dependent. | Session 72: Self-Limiting Assemblies: Functional Structures in Biology |
| 1145 | Size regulation of multiple intracellular structures self-assembled from a shared resource pool | Banerjee, Deb; Banerjee, Shiladitya | Here we present a physical theory for non-equilibrium self-assembly and size regulation of sub-cellular structures, based on negative feedback between structure size and growth rate. | Session 72: Self-Limiting Assemblies: Functional Structures in Biology |
| 1146 | Energy cost of protein gradient formation in cells | Datta, Arnab | In this talk I examine different mechanisms of gradient formation in cells and estimate the energy costs associated with them. | Session 72: Self-Limiting Assemblies: Functional Structures in Biology |
| 1147 | First passage times in multi-protein self-assembly | MISHRA, BHAVYA; Johnson, Margaret | We formulate the self-assembly of protein binding pairs as first-passage problems and calculate the mean time to approach the thermodynamic equilibrium. | Session 72: Self-Limiting Assemblies: Functional Structures in Biology |
| 1148 | Quantifying kinetics of multi-protein self-assembly, remodeling, and disassembly | FU, YIBEN; Johnson, Margaret | We show here using reaction-diffusion simulations how the kinetics of these assembly and disassembly processes can be sensitively tuned by the binding kinetics and cooperative interactions of the coat components and the molecules linking them to the membrane. | Session 72: Self-Limiting Assemblies: Functional Structures in Biology |
| 1149 | Theoretical principles of viral shell assembly and self-organization | Zandi, Roya | We find that the ground states consist of positive disclination defects and that the ground states with icosahedral subgroup symmetries in caps arise across a range of curvatures, even far from the closure point of complete shells. | Session 72: Self-Limiting Assemblies: Functional Structures in Biology |
| 1150 | Computational modeling to explain Hepatitis-B Virus capsid assembly, dimorphism, and disruption by antiviral drugs | Mohajerani, Farzaneh; Tyukodi, Botond; Schlicksup, Christopher; Hadden, Jodi; Zlotnick, Adam; Hagan, Michael | In this talk we will describe dynamical computer simulations of HBV assembly, using a model which is minimal and highly computationally tractable, but has parameters learned from atomistic simulation data of whole HBV capsids. | Session 72: Self-Limiting Assemblies: Functional Structures in Biology |
| 1151 | Thermodynamic and kinetic aspects of polymorphism in core controlled assembly of virus-like particles | Ramezani, Alireza; Karachalios, Orfeas Agis; Van der Schoot, Paul; Zandi, Roya | Our goal is to understand how protein concentration, stoichiometry and preferred curvature of capsids influence the prevalence of one shell size over another one. | Session 72: Self-Limiting Assemblies: Functional Structures in Biology |
| 1152 | RNA-mediated capsid nucleation of bacteriophage MS2 coat proteins confers RNA packaging selectivity | Chiang, Timothy; Garmann, Rees; Goldfain, Aaron; Williams, LaNell; Manoharan, Vinothan | Using interferometric scattering microscopy and quantitative gel electrophoresis, we show that the RNA-mediated nucleation-and-growth assembly pathway of MS2 coat proteins can drive preferential encapsidation of cognate RNA, and hence selective packaging. | Session 72: Self-Limiting Assemblies: Functional Structures in Biology |
| 1153 | Role of C-Terminal "Arms" in the Assembly and Stability of SV40 Polymorphs | Waltmann, Curt; Olvera De La Cruz, Monica; Asor, Roi; Raviv, Uri | We study SV40 polymorphs by simulating the templated assembly process of VP1 pentamers. | Session 72: Self-Limiting Assemblies: Functional Structures in Biology |
| 1154 | Linking Capsomere Elasticity with Virus Capsid Size and Patterning | Nilsson, Lauren; Kadupitiya, JCS; Jadhao, Vikram | We introduce SOUFFLE, a molecular dynamics simulation method with elastic capsomeres, to investigate capsid assembly. | Session 72: Self-Limiting Assemblies: Functional Structures in Biology |
| 1155 | Bulk light-scattering measurements of viral capsid self-assembly around RNA. | Williams, LaNell; Chiang, Timothy; Garmann, Rees; Manoharan, Vinothan | To better understand this process, we modify the interactions between coat proteins and between the coat proteins and RNA of MS2 bacteriophage in vitro by varying the ionic strength and pH, and we study the assembly using dynamic and static light scattering. | Session 72: Self-Limiting Assemblies: Functional Structures in Biology |
| 1156 | Membrane tubulation induced by chiral crescent-shaped proteins | Noguchi, Hiroshi | We studied the protein assembly and membrane remodeling using coarse-grained meshless membrane simulations. | Session 72: Self-Limiting Assemblies: Functional Structures in Biology |
| 1157 | Finite-Size Colloidal Constructs Designed through Self-Assembly of Defective Colloidal Molecules | Parvez, Nishan; Zanjani, Mehdi | In this study, we use computational techniques to identify, investigate, and exploit self-assembly paradigms that are made possible through the use of defective colloidal molecules. | Session 73: Self-Limiting Assemblies: Programmable Assemblies |
| 1158 | Self-assembly of protein-made structures | Curatolo, Agnese; Goodrich, Carl; Kimchi, Ofer; Brenner, Michael; Hsia, Yang; Chen, Zibo; Boyken, Scott; Baker, David | Here I will present different approaches that one can take to predict the yield of protein-made structures and address the difficulties of relating statistical mechanics models and real world experiments. | Session 73: Self-Limiting Assemblies: Programmable Assemblies |
| 1159 | Programmable self-assembly of DNA origami capsids based on the principles of virus structure. | Fraden, Seth | We provide a general and modular solution for building synthetic icosahedral shells on the scale of 100 nm, motivated by the 1962 Caspar and Klug theory of virus structure. | Session 73: Self-Limiting Assemblies: Programmable Assemblies |
| 1160 | Functionalized DNA origami shells for cargo encapsulation | Aghvami, S.Ali; SIgl, Chris; Willner, Elena; Dietz, Hendrik; Fraden, Seth | We demonstrate a robust method for self-assembly of virus like DNA origami capsids of various sizes by designing specific capsomers with programmable shape complementary lock and key interactions. | Session 73: Self-Limiting Assemblies: Programmable Assemblies |
| 1161 | Structural and mechanical properties of nucleic acid nanotubes: A combined all-atom and coarse-grained molecular dynamics study | Naskar, Supriyo; Joshi, Himanshu; Gosika, Mounika; Chakraborty, Banani; Seeman, Nadrian; Maiti, Prabal | In this work, we introduce a computational framework to model nucleic acid nanotubes and estimate their mechanical properties using various levels of theory. | Session 73: Self-Limiting Assemblies: Programmable Assemblies |
| 1162 | Self-assembly of DNA origami particles into self-limited surfaces | Hayakawa, Daichi; Hall, Douglas; SIgl, Chris; Grason, Gregory; Rogers, William | In this talk, I will present experimental results showing that we can mimic these features using DNA origami. | Session 73: Self-Limiting Assemblies: Programmable Assemblies |
| 1163 | Frustration in the absence of Gaussian Curvature: what we learned from colloidal crystallization on a cylinder | Tanjeem, Nabila; Wilkin, William; Rycroft, Christopher; Manoharan, Vinothan | We demonstrate the effects of a closure constraint on a crystal in the absence of Gaussian curvature. | Session 73: Self-Limiting Assemblies: Programmable Assemblies |
| 1164 | Self-Assembly of Triply-Periodic Minimal Surfaces, An “Inverted” Caspar-Klug Approach | Duque, Carlos; Hall, Douglas; Tyukodi, Botond; Hagan, Michael; Grason, Gregory; Santangelo, Christian | In this work, we are interested in studying an “inverted” Caspar-Klug problem, focussed primarily on structures with negative Gaussian curvature. | Session 73: Self-Limiting Assemblies: Programmable Assemblies |
| 1165 | Colloidal crystallization on a cone | Sun, Jessica; Tanjeem, Nabila; Manoharan, Vinothan | We study the self-assembly of colloidal spheres on the surface of a cone, which has zero Gaussian curvature but varying mean curvature. | Session 73: Self-Limiting Assemblies: Programmable Assemblies |
| 1166 | Programming extrinsic geometry to control membrane self-assembly | Hall, Douglas; Stevens, Mark; Grason, Gregory | In this talk, we show how an additional molecular shape parameter separately controls the extrinsic geometry (i.e. the directionality of curvature axis relative to inter-block packing directions), modulates the intrinsic frustration energetics and influences the size scale over which frustration stress accumulate in the assembly. | Session 73: Self-Limiting Assemblies: Programmable Assemblies |
| 1167 | Dynamical and equilibrium calculations of self-limited assembly through geometric frustration | Tyukodi, Botond; Mohajerani, Farzaneh; Grason, Gregory; Hagan, Michael | In this talk, we use a recently developed dynamical MC algorithm and free energy calculations to study the assembly of subunits that undergo frustrated assembly. | Session 73: Self-Limiting Assemblies: Programmable Assemblies |
| 1168 | Emergence of fiber in frustrated self assembly | Le Roy, Hugo; Lenz, Martin; Terzi, Mert | In this work, we use statistical physics tools to investigate the thermodynamic stability of such fibers in more realistic conditions | Session 73: Self-Limiting Assemblies: Programmable Assemblies |
| 1169 | Role of Geometrical Frustration in Self-limiting Enantioselective Synthesis of Chiroptical Helices | kumar, prashant; Yan, Jiao; Simon, Alexander; Katz, Daniel; Hall, Douglas; Grason, Gregory; Kotov, Nicholas | Herein, we present a colloidal synthesis route for enantiopure bow-ties by guiding the electrostatic and coordination interactions between cadmium ions and chiral amino acid cysteine (Cys). | Session 73: Self-Limiting Assemblies: Programmable Assemblies |
| 1170 | Pitch-balanced helical motifs in tightly packed lamellar structures | Efrati, Efi | In this talk, I will show that the lamellar structures that house photosynthesis in some plants, the thylakoid, also display right and left-handed motifs. | Session 74: Self-Limiting Assemblies: Soft Assemblies and In and Out of Equilibrium |
| 1171 | Colloidal membrane thickness sets critical surface area for vesicle formation | Robaszewski, Joanna; Jia, Leroy; Powers, Thomas; Pelcovits, Robert; Dogic, Zvonimir | We use colloidal membranes as experimental models to study the forces governing vesicle formation. | Session 74: Self-Limiting Assemblies: Soft Assemblies and In and Out of Equilibrium |
| 1172 | How Curvature and Tension Direct Morphology and Interactions of Solid Membrane Domains in Fluid Vesicles | Santore, Maria; Xin, Weiyue; Wan, Hao | The curvature imposed we show that at sufficiently high tensions, the curvature imposed by global vesicle shape influences the growth of solid domains, producing deviations from hexagon domain shape to include edge instabilities that appear as flowers. | Session 74: Self-Limiting Assemblies: Soft Assemblies and In and Out of Equilibrium |
| 1173 | Collapse and folding of flexible colloidal polymers | McMullen, Angus; Brujic, Jasna | Unlike periodically repeating structures, here we introduce a new paradigm of self-assembly in which flexible colloidal polymers find a ‘fold’, similar to the way polypeptides fold into proteins. | Session 74: Self-Limiting Assemblies: Soft Assemblies and In and Out of Equilibrium |
| 1174 | Dissolving a DNA liquid through competition | Abraham, Gabrielle; Saleh, Omar | Here, we employ a model DNA liquid system and quantify the dissolution by short nucleic acids. | Session 74: Self-Limiting Assemblies: Soft Assemblies and In and Out of Equilibrium |
| 1175 | Theory and simulation of reaction diffusion models of self-limiting droplet formation | GrandPre, Trevor; Limmer, David | We discuss ways in which macroscopic domains can be avoided by slow coarsening dynamics accompanying gelation or active processes that modulate Ostwald ripening. | Session 74: Self-Limiting Assemblies: Soft Assemblies and In and Out of Equilibrium |
| 1176 | Nonequilibrium Variational Control Forces for Self-Limited Colloidal Assembly | Das, Avishek; Limmer, David | We discuss a variational principle for the optimization of interparticle and nonequilibrium driving forces, which lead to robust assembly of self-limited clusters. | Session 74: Self-Limiting Assemblies: Soft Assemblies and In and Out of Equilibrium |
| 1177 | Kinetic entrapment: a mechanism for periodic one-dimensional growth | Witten, Thomas; Lenz, Martin | Here we propose a common kinetic mechanism in which the next growth site is a generic, deterministic function of the current aggregate configuration. | Session 74: Self-Limiting Assemblies: Soft Assemblies and In and Out of Equilibrium |
| 1178 | Pattern recognition through molecular self-assembly | Evans, Constantine; O’Brien, Jackson; Winfree, Erik; Murugan, Arvind | We test the system with numerous concentration patterns and confirmed nucleation-based pattern recognition through Atomic Force Microscopy (AFM) and fluorescence measurements. | Session 74: Self-Limiting Assemblies: Soft Assemblies and In and Out of Equilibrium |
| 1179 | Strain-Adaptive Self-Assembled Networks of Linear-Bottlebrush-Linear Copolymers | Liang, Heyi; Wang, Zilu; Dobrynin, Andrey | We study the strain-adaptive behavior of the self-assembled networks of linear-bottlebrush-linear ( LBL) triblock copolymers using a combination of analytical calculations and molecular dynamics simulations. | Session 74: Self-Limiting Assemblies: Soft Assemblies and In and Out of Equilibrium |
| 1180 | Self-directed Self-assembly of Block Copolymers | Huang, Hejin; Alexander-Katz, Alfredo | Here, we introduce a novel method, which enables self-directed self-assembly of 3D tailored nanostructures. | Session 74: Self-Limiting Assemblies: Soft Assemblies and In and Out of Equilibrium |
| 1181 | Identification of a Frank–Kasper Z phase from shape amphiphile self-assembly | Cheng, Stephen; Huang, Mingjun; Su, Zebin | Identification of a Frank–Kasper Z phase from shape amphiphile self-assembly | Session 74: Self-Limiting Assemblies: Soft Assemblies and In and Out of Equilibrium |
| 1182 | Theory of Complex Spherical Packing Phases in Surfactant Systems | Xie, Jiayu; Lai, Chi To; Shi, Anchang | Theoretically, we model the surfactant molecules by short diblock copolymers composed of a hydrophilic head and a hydrophobic tail. | Session 74: Self-Limiting Assemblies: Soft Assemblies and In and Out of Equilibrium |
| 1183 | Predictive Modeling of Dendrimer Directed Nanoparticle Self-Assembly | Vo, Thi; Elbert, Katherine; Krook, Nadia; Zygmunt, William; Park, Jungmi; Yager, Kevin; Composto, Russell; Glotzer, Sharon; Murray, Christopher | Here, we present a combined experimental and theoretical study in which a series of dendrimer ligands are used to direct the assembly of nanoplates into 2D and 3D geometries. | Session 74: Self-Limiting Assemblies: Soft Assemblies and In and Out of Equilibrium |
| 1184 | Conformal elasticity of two-dimensional dilational maximally auxetic materials | Rocklin, Zeb | Despite finite-size effects, bending resistance and disorder, this theory accurately captures response in both finite-element simulations and experimental systems, opening new avenues for shape-changing, programmability and nonlinear response. | Session 75: Soft Mechanics via Geometry |
| 1185 | Control and design of response in disordered networks: Geometry and self-stresses. | Bose, Anwesha; van Duijnhoven, Steven; Vermeulen, Mathijs; Ellenbroek, Wouter; Storm, Cornelis | I share two recent examples where we use geometry to elicit nonstandard mechanical response from disordered networks. | Session 75: Soft Mechanics via Geometry |
| 1186 | Coulomb Floppy Networks: from soft to hard matter. | Tkachenko, Alexei; Zaliznyak, Igor | We demonstrate how the very same concept emerges in the context of a family of open-framework ionic solids, e.g. ScF 3, which can be conceptualized as Coulomb FNs. | Session 75: Soft Mechanics via Geometry |
| 1187 | Emergence of rigidity, microscopic rearrangements and viscoelastic response in soft particle gels | Del Gado, Emanuela; Keshavarz, Bavand; Bantawa, Minaspi; Geri, Michela; Bouzid, Mehdi; Divoux, Thibaut; McKinley, Gareth | We have investigated the connection between the structural and mechanical heterogeneities of soft particulate gels and their viscoelastic spectrum in a 3-D microscopic numerical model, using large scale simulations with Optimally Windowed Chirp (OWCh) signals. | Session 75: Soft Mechanics via Geometry |
| 1188 | Pseudomomentum balance in thin structures | Hanna, James; Singh, Harmeet | We will employ it in the context of thin, flexible structures, to explain conserved quantities in rotating conical membranes and propulsive forces on confined elastic rods. | Session 75: Soft Mechanics via Geometry |
| 1189 | Asymptotic isometry and wrinkle-to-fold transition in a simplified Lamé problem | Pal, Anshuman; Witten, Thomas | In our work, we study an even simpler version of this problem, using theory and simulations, where the annulus is subjected to only a radial pull at the inner boundary. | Session 75: Soft Mechanics via Geometry |
| 1190 | Geometry, mechanics, and dynamics of leaves, flowers, and sea slugs | Yamamoto, Kenneth; Venkataramani, Shankar | I will describe novel ideas stemming from characterizing and analyzing these defects using discrete differential geometry in order to uncover fundamental insights into the elastic behavior and properties of thin hyperbolic bodies. | Session 75: Soft Mechanics via Geometry |
| 1191 | Mechanics and geometry of soft beams and shells | Battista, Daniele; Curatolo, Michele; Nardinocchi, Paola | We investigate swelling-induced morphing in thin soft polymer based plates and shells. | Session 75: Soft Mechanics via Geometry |
| 1192 | Capture of particles by a flexible granular envelope | Bancroft, Katharine; Brzinski, Theodore | The capture of small particles by a flexible envelope can model many common phenomena. | Session 75: Soft Mechanics via Geometry |
| 1193 | Predicting the onset of disclination defects on curved open surfaces | Agarwal, Siddhansh; Hilgenfeldt, Sascha | Starting from stringent energy minimization, we instead propose a weighted integral Gaussian curvature as an improved predictor for the transition – one that is universally valid for a large class of bounded rotationally symmetric surfaces. | Session 75: Soft Mechanics via Geometry |
| 1194 | Facets and Folds: A model for fragmentation kinetics of crumpled thin sheets | Andrejevic, Jovana; Lee, Lisa; Rubinstein, Shmuel; Rycroft, Christopher | We identify a physical model for the evolution of facet area distribution in crumpled sheets that captures a wide range of data samples with a single variable parameter. | Session 75: Soft Mechanics via Geometry |
| 1195 | Stress Relaxation of Drying Colloids | Jiang, Zhiyu; Shen, Chong; Li, Lanfang; Valentine, Megan; Xu, Ye; Ou-Yang, H Daniel | Using drying colloidal suspensions as a model system, this study examines how stresses in the colloidal matrix relax when particles are compacted during uniaxial drying in a microfluidics. | Session 75: Soft Mechanics via Geometry |
| 1196 | Physics Behind the Snapping of a Twisted Balloon | Cheng, Yu-Chuan; Fan Chiang, Hung-Chieh; Li, Hsin-Huei; Li, Wei-Chih; Hong, Tzay-Ming | In this talk we investigate the process that leads up to the snap of a cylindrical balloon. | Session 75: Soft Mechanics via Geometry |
| 1197 | The topography of tuning | Katifori, Eleni | Inspired by such a system, we explore how mechanical systems achieve a specified complex function such as strain propagation in mechanical networks. | Session 75: Soft Mechanics via Geometry |
| 1198 | Mechanics of soft fibrous mats with inter-fiber adhesion and friction | Picu, Catalin; Negi, Vineet | We determine the scaling of material properties with the intensity of adhesion, and describe the interplay between frictional interactions and geometry in defining the mechanics of the mat. | Session 75: Soft Mechanics via Geometry |
| 1199 | Nonlinear Poisson effect in critical mechanical networks | Shivers, Jordan; Arzash, Sadjad; MacKintosh, Fred | We measure this effect using a variety of 2D and 3D model network structures and propose a phase diagram governing the transition as a function of connectivity and strain. | Session 75: Soft Mechanics via Geometry |
| 1200 | Shear modulus discontinuity in fiber networks | Arzash, Sadjad; Shivers, Jordan; MacKintosh, Fred | By simulating various network models, we confirm that although the network’s stiffness exhibits a discontinuity, the transition is critical in nature. | Session 75: Soft Mechanics via Geometry |
| 1201 | Shaping curved surfaces using origami. | Jules, Théo; Lechenault, Frederic; Adda-Bedia, Mokhtar | We craft these patterns and scan them using a structured-light 3D-scanner. | Session 75: Soft Mechanics via Geometry |
| 1202 | Non-Hookean Elastic Moduli of 2D Tissue Model | Hernandez, Arthur; Moshe, Michael; Marchetti, M Cristina; Bowick, Mark | We study the peculiar mechanical response of a discrete vertex model (VM) of 2D epithelia. | Session 75: Soft Mechanics via Geometry |
| 1203 | Geometry and kinetics determine the packing structure on evolving surfaces | Xie, Zhaoyu; Burke, Christopher; Mbanga, Badel; Spicer, Patrick; Atherton, Tim | Other surfaces and particles are explored and we propose a new class "metric jamming" to describe the transition to rigidity under shape deformation. | Session 75: Soft Mechanics via Geometry |
| 1204 | Crumple-Origami Transition for Twisting Cylindrical Shells | Wang, Li-Min; Tsai, Sun-Ting; Lee, Chih-yu; Hsiao, Pai-Yi; Deng, Jia-Wei; Fan Chiang, Hung-Chieh; Fei, Yicheng; Hong, Tzay-Ming | By studying the regularity of crease pattern, acoustic emission and energetics from experiments and simulations, we develop a model to explain this transition from frustration of geometry that causes breaking of rotational symmetry. | Session 75: Soft Mechanics via Geometry |
| 1205 | Statistical mechanics of nanotubes | Sarkar, Siddhartha; Kosmrlj, Andrej | We investigate how thermal fluctuations affect mechanical properties of nanotubes by employing renormalization group procedure. | Session 75: Soft Mechanics via Geometry |
| 1206 | Braided biopolymer filament bundles produce topologically protected kinks | Slepukhin, Valentin; Grill, Maximilian; Hu, Qingda; Botvinick, Elliot; Wall, Wolfgang; Levine, Alex | We find analytically three possible mechanisms of kink stabilization: the different trapped length of the filaments between two cross-links; the endpoint of the filament in the middle of the bundle; the braiding of the filaments in the bundle. | Session 75: Soft Mechanics via Geometry |
| 1207 | Fabrication of supported lipid bilayers of designed shape with micro-printing and replica-molding | Rinaldin, Melissa; Giomi, Luca; Kraft, Daniela | Here, we present a general and facile method to obtain membranes of designed curvature with high precision. | Session 75: Soft Mechanics via Geometry |
| 1208 | Curvature-driven propulsion of floating films: Part 1 | Ripp, Monica; Schrecengost, Zachariah; Lawson-Keister, Elizabeth; Paulsen, Joseph | We develop this model and its consequences in the next talk. | Session 75: Soft Mechanics via Geometry |
| 1209 | Curvature-driven propulsion of floating films: Part 2 | Schrecengost, Zachariah; Ripp, Monica; Barrett, Jordan; Démery, Vincent; Paulsen, Joseph | Implementing this model is a nontrivial optimization problem, due to the wide variety of configurations available to the sheet and interface. | Session 75: Soft Mechanics via Geometry |
| 1210 | Geometrically-frustrated wrinkle patterns 1: Defects and mesoscale structure | Paulsen, Joseph; Tovkach, Oleh; Ripp, Monica; Chen, Junbo; Zhang, Teng; Davidovitch, Benjamin | Using experiments and simulations, we demonstrate two distinct solutions: (i) states with approximately constant wavelength, enabled by “defects” in the wrinkle pattern where new wrinkles begin, and (ii) “defect-free” states consisting of a fixed number of wrinkles of non-constant wavelength. | Session 75: Soft Mechanics via Geometry |
| 1211 | Geometrically-frustrated wrinkle patterns 2: cascades versus defects | Xin, Meng; O’Kiely, Doireann; Davidovitch, Benjamin; Vella, Dominic | Soft Matter 15 1405 (2019)), we employ numerical simulations to study the wrinkle patterns in a uniaxially-compressed sheet, floating on a liquid bath whose density in non-uniform, implying a gra- dient in the locally-favored value of the wrinkle wavelength in the direction orthogonal to the axis of compression. | Session 75: Soft Mechanics via Geometry |
| 1212 | Geometrically-frustrated wrinkle patterns 3: Experimental realisation of defect patterns | Domino, Lucie; O’Kiely, Doireann; Vella, Dominic | Here, we present a series of experimental systems that exhibit different mechanisms for introducing new wrinkles, including smooth cascades and localised defects. | Session 75: Soft Mechanics via Geometry |
| 1213 | Curvature in Compressed Thin Cylindrical Shells Approaching the Isometric Limit | Voce, Nicole; Anderson, Cassidy; Dias, Marcelo; Feitosa, Klebert | Our goal is to characterize the relationship between the shell thickness and the localization of stresses by using curvature measurements. | Session 75: Soft Mechanics via Geometry |
| 1214 | Topological Floppy Modes in Epithelial Tissue Network | Liu, Harold; Zhou, Di; Zhang, Leyou; Lubensky, David; Mao, Xiaoming | In this talk, we explore topological mechanics in a simple epithelial cell sheet starting described by a vertex model. | Session 75: Soft Mechanics via Geometry |
| 1215 | Twisting, buckling, and tension in elastic helices with multiple perversions | Fortais, Adam; Dalnoki-Veress, Kari | Here we observe that, surprisingly, multiple perversions still form, despite the uniform cylindrical cross-section of our fibers. | Session 75: Soft Mechanics via Geometry |
| 1216 | Simulations of buckling and crumpling in twisted ribbons | Leembruggen, Madelyn; Andrejevic, Jovana; Kudrolli, Arshad; Rycroft, Christopher | Here, we develop a computational model of this complex, dynamic process, which reproduces the transitions seen in experimental tests. | Session 75: Soft Mechanics via Geometry |
| 1217 | Statistical mechanics of 2D sheets under uniaxial tension | Bahri, Mohamed El Hedi; Kosmrlj, Andrej | Motivated by this, we investigate how isotropic sheets respond to uniaxial tension by employing the renormalization group. | Session 75: Soft Mechanics via Geometry |
| 1218 | Isigami: sheet reconfiguration driven by cone interactions | Katz, Benjamin; Crespi, Vincent | Exploring these surfaces with an example constructed out of a graphene monolayer with the defects arranged in a kagome-like superlattice, we model its mechanical response with semiclassical molecular dynamics. | Session 75: Soft Mechanics via Geometry |
| 1219 | Indentation of ellipsoidal and cylindrical shells: new insights from shallow-shell theory | Sun, Wenqian; Paulose, Jayson | We study the effects of geometry and pressure-induced stress on the indentation stiffness of ellipsoidal and cylindrical elastic shells using shallow shell theory. | Session 75: Soft Mechanics via Geometry |
| 1220 | Statistical mechanics of dislocation pileups | Zhang, Grace; Nelson, David | We use random matrix theory to probe the equilibrium statistical mechanics, which allows us to extract the spatial correlation functions and structure factors of two distinct types of dislocation pileups, those in uniform stress fields and those in stress fields linear in space. | Session 75: Soft Mechanics via Geometry |
| 1221 | Statistical ensemble inequivalence for flexible polymers under confinement in various geometries | Benetatos, Panayotis; Dutta, Sandipan | In this talk, we extend that work to the conformational response to confining forces distributed over surfaces. | Session 75: Soft Mechanics via Geometry |
| 1222 | Soft actively contractile cylinders and spheres | Curatolo, Michele; Nardinocchi, Paola; Teresi, Luciano | We view active contraction as a change in the material metric of the structures, and describe it within a theory of stress-diffusion with remodeling of the polymeric network. | Session 75: Soft Mechanics via Geometry |
| 1223 | Non trivial deformation structures in confined elastic membrane under stretching | Das, Debankur; Horbach, Jürgen; Sengupta, Surajit; Saha-Dasgupta, Tanusri | To understand these structures and their interrelation, we introduce an external field that couples to local non-affine fluctuations measured from the flat reference. | Session 75: Soft Mechanics via Geometry |
| 1224 | Mechanical response of wrinkled structures | Tong, Sijie; Kosmrlj, Andrej | In analogy with the critical phenomena in ferromagnets, we can introduce the critical exponents for the response of the characteristic mode of wrinkles, which are consistent with the Landau theory. | Session 75: Soft Mechanics via Geometry |
| 1225 | Dendrimeric Morphology and Mechanical Modulus of Soft Phytoglycogen Nanoparticles Revealed by AFM Force Spectroscopy | Baylis, Benjamin; Shelton, Erin; Dutcher, John | We have used atomic force microscopy (AFM) force spectroscopy to measure the size, morphology, and stiffness of the phytoglycogen nanoparticles in both water and air. | Session 76: Sustainable Biopolymers for Enhanced Applications |
| 1226 | Structure of Native and Hydrophobically Modified Phytoglycogen Nanoparticles Using Small Angle Neutron Scattering | Atkinson, John; Nickels, Jonathan; Michalski, Michelle; Grossutti, Michael; Schwan, Adrian; Katsaras, John; Dutcher, John | We describe small angle neutron scattering (SANS) measurements of native phytoglycogen and phytoglycogen that was hydrophobically modified using octenyl succinic anhydride (OSA) in both its hydrogenated (hOSA) and deuterated (dOSA) forms. | Session 76: Sustainable Biopolymers for Enhanced Applications |
| 1227 | Hydration water structure, hydration forces, and mechanical properties of polysaccharide films | Grossutti, Michael; Dutcher, John | We have used two complementary approaches to analyse this high RH swelling regime to measure the length scale λ0 that characterizes exponentially decaying hydration forces and to quantify the associated bulk modulus Kp of the films. | Session 76: Sustainable Biopolymers for Enhanced Applications |
| 1228 | Carbohydrate-Based Polymers and Nanomaterials for Advanced Technologies | Roman, Maren; Edgar, Kevin; Esker, Alan | This presentation will showcase recent efforts at Virginia Tech toward the development of polysaccharide-based advanced technologies with biomedical and drug delivery applications. | Session 76: Sustainable Biopolymers for Enhanced Applications |
| 1229 | Structure-Property Mappings for Bio-Advantaged Polyhydroxyalkanoate (PHA)-based Polymers | Bejagam, Karteek; Iverson, Carl; Marrone, Babetta; Pilania, Ghanshyam | Structure-Property Mappings for Bio-Advantaged Polyhydroxyalkanoate (PHA)-based Polymers | Session 76: Sustainable Biopolymers for Enhanced Applications |
| 1230 | Enabling Circular Polymer Chemistry Through Computation | Epstein, Alexander; Christensen, Peter; Seguin, Trevor; helms, brett; Persson, Kristin | This work demonstrates how quantum chemistry tools can be used to develop design rules for bonds that enable monomer-to-monomer recycling. | Session 76: Sustainable Biopolymers for Enhanced Applications |
| 1231 | Compression of Acid Hydrolyzed Phytoglycogen Nanoparticles at High Packing Densities | Shamana, Hurmiz; Dutcher, John | Compression of Acid Hydrolyzed Phytoglycogen Nanoparticles at High Packing Densities | Session 76: Sustainable Biopolymers for Enhanced Applications |
| 1232 | Tunable Yield Stress of Aqueous Dispersions of Hydrophobically-Modified Phytoglycogen Nanoparticles | Miki, Carley; Shamana, Hurmiz; Dutcher, John | We consider a hydrophobic modification of phytoglycogen by covalently attaching charged, hydrophobic octenyl succinic anhydride (OSA) chains to the weakly charged, hydrophilic surface of phytoglycogen. | Session 76: Sustainable Biopolymers for Enhanced Applications |
| 1233 | Binding of Proteins to a Phytoglycogen-Functionalized Surface Plasmon Resonance Sensor Surface | Charlesworth, Kathleen; van Heijst, Nicholas; Maxwell, Aidan; Grossutti, Michael; Dutcher, John | We have successfully created a stable phytoglycogen-functionalized SPR sensor surface, using 4-mercaptophenylboronic acid as a linker between the gold layer and phytoglycogen. | Session 76: Sustainable Biopolymers for Enhanced Applications |
| 1234 | Plastic Resins for the Circular Economy: from Wind Turbines to Gummy Bear Candy and Beyond. | Dorgan, John; Tan, Bin; Bambhania, Harshal | Plastic Resins for the Circular Economy: from Wind Turbines to Gummy Bear Candy and Beyond. | Session 76: Sustainable Biopolymers for Enhanced Applications |
| 1235 | Performance-advantaged bioproducts from biomass | Beckham, Gregg | Performance-advantaged bioproducts from biomass | Session 76: Sustainable Biopolymers for Enhanced Applications |
| 1236 | Assessing Polariton Amended Excited State Photophysics and Structure of Metalloporphyrins using Ultrafast and Nonlinear Optical Spectroscopy | Rury, Aaron | In this talk I present experimental results demonstrating the ways in which polariton formation amends the dynamics and structure of strongly cavity-coupled metalloporphyrin molecules. | Session 77: The Chemical Physics of Molecular Polaritons I. Photophysics |
| 1237 | Optical activity from exciton Aharonov-Bohm effect: a Floquet engineering approach | Schwennicke, Kai | More specifically, we consider an isotropic ensemble of small cyclic molecular aggregates in solution whose local low-frequency vibrational modes are driven by a continuous-wave infrared pump. | Session 77: The Chemical Physics of Molecular Polaritons I. Photophysics |
| 1238 | Controlling Coherent Light-Matter Interactions in Semiconductors | Deng, Hui | As we develop means to control the properties of light, matter and their interactions, intriguing new phenomena emerge. | Session 77: The Chemical Physics of Molecular Polaritons I. Photophysics |
| 1239 | Topological polaritons and magneto-optical materials | Pannir Sivajothi, Sindhana Selvi; Yuen-Zhou, Joel | Our work aims to understand the fundamental features for a system to exhibit topological polaritons. | Session 77: The Chemical Physics of Molecular Polaritons I. Photophysics |
| 1240 | Quantum optics with molecules | Genes, Claudiu | We analytically describe aspects such as: polariton asymmetry, molecular branching ratio modification in the Purcell regime and cavity-mediated donor-acceptor FRET processes. | Session 77: The Chemical Physics of Molecular Polaritons I. Photophysics |
| 1241 | First principles approaches to excited states chemistry under strong light-matter coupling | Flick, Johannes; Narang, Prineha | In this talk, we use a novel linear-response formulation [3] within a density-functional framework to study excited states of strongly light-matter coupled systems. | Session 78: The Chemical Physics of Molecular Polaritons II. Photophysics |
| 1242 | Communication between polaritonic and excitonic manifolds in an electronically strong coupled system | DelPo, Courtney; Park, Kyu Hyung; Kudisch, Bryan; Fasioli, Francesca; Scholes, Greg | We show that dark states have a lifetime longer than that of uncoupled molecules indicating a significant change in the state character. | Session 78: The Chemical Physics of Molecular Polaritons II. Photophysics |
| 1243 | Mixed Quantum-Classical Methods for Molecules in Cavities | Hoffmann, Norah; Schaefer, Christian; Lacombe, Lionel; Kelly, Aaron; Appel, Heiko; Maitra, Neepa; Rubio, Angel | Within our work we find that classical Wigner dynamics for photons can be used to describe quantum effects such as correlation functions, bound photon states and cavity induced suppression by properly accounting for the quantum statistics of the vacuum field while using classical/semi-classical trajectories to describe the time-evolution. | Session 78: The Chemical Physics of Molecular Polaritons II. Photophysics |
| 1244 | Mixed quantum-classical simulation of molecules in a cavity | Zhou, Wanghuai; Mandal, Arkajit; Huo, Pengfei | In this talk, we will present our recent results on how to generalize the mean-field Ehrenfest dynamics to the molecules in cavity by treating nuclei classically and other degrees of freedom quantum mechanically. | Session 78: The Chemical Physics of Molecular Polaritons II. Photophysics |
| 1245 | Dynamics of Vibration-Cavity Polaritons | Owrutsky, Jeffrey; Grafton, Andrea; Dunkelberger, Adam; Simpkins, Blake | We explore salient features of the transient response, especially at short delay times, which show aspects of the response that are due to polaritons and are distinguished from uncoupled higher order excitations. | Session 79: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |
| 1246 | Kinetic effects of vibrational polaritons in electron transfer. | Campos Gonzalez Angulo, Jorge; Ribeiro, Raphael; Yuen-Zhou, Joel | In this work, we show how VSC can induce catalysis in electron transfer, as described by the Marcus-Levich-Jortner formalism, by providing low activation energy channels that dominate the kinetics even when they are largely outnumbered by channels with unmodified activation energy. | Session 79: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |
| 1247 | Molecular dipole moment drives the dynamics of vibrational polaritons in the strong and ultrastrong coupling regimes | Triana Galvis, Johan; Hernández, Federico; Herrera, Felipe | We show that the electric dipole function strongly determines the dynamics of vibrational polaritons, and we describe such dependence in detail. | Session 79: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |
| 1248 | Strong Coupling of Terahertz Fields to Collective Intermolecular Vibrations | Damari, Ran; Weinberg, Omri; Krotkov, Daniel; Demina, Natalia; Akulov, Katherine; Golombek, Adina; Fleischer, Sharly; Schwartz, Tal | We observed a Rabi-splitting of ~70 GHz, and directly probe the Rabi-oscillations in the coupled system. | Session 79: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |
| 1249 | Polariton-mediated vibrational ladder climbing | Ribeiro, Raphael; Yuen-Zhou, Joel | In this work, we present a theoretical treatment of VLC under strong infrared coupling, where the collective vibrational polarization efficiently exchanges energy reversibly with the electromagnetic field of an optical microcavity and hybrid light-matter excitations (polaritons) emerge. | Session 79: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |
| 1250 | Exploring Vibrational Polariton Dynamics with Ultrafast Two-Dimensional Infrared Spectroscopy | Duan, Rong; Crum, Vivian; Kubarych, Kevin | This talk will introduce and review the key principles and molecular observables central to 2D-IR, while demonstrating its application to a vibrational polariton system. | Session 79: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |
| 1251 | Controling quantum pathways in the vibrational polaritons system | Yang, Zimo; Xiong, Wei; Xiang, Bo | Using mid-IR pulse shaper, we report a way to selectively excite quantum pathways, to directly measure polariton nonlinear responses involving either coherence or population states. | Session 79: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |
| 1252 | Remote of chemistry in optical cavities | Du, Matthew; Ribeiro, Raphael; Yuen-Zhou, Joel | Here, we propose a remote control of chemistry whereby photoexcitation of molecules in one optical microcavity influences the photochemical reactivity of molecules in another microcavity. | Session 79: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |
| 1253 | Cavity-Modified Chemical Reaction Kinetics and Electrochemical Modulation of Coupling Strength | Simpkins, Blake; Ahn, Wonmi; Dunkelberger, Adam; Grafton, Andrea; Pietron, Jeremy; Fears, Kenan; Owrutsky, Jeffrey | In this talk, we discuss (1) cavity-modified chemical reactivity and (2) modulation of the strong coupling phenomenon via electrochemical reaction. | Session 79: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |
| 1254 | Ultrastrong coupling in hexagonal Boron Nitride microcavities | Muniain, Unai; Barra-Burillo, Maria; Esteban, Ruben; Catalano, Sara; Autore, Marta; Hueso, Luis; Hillenbrand, Rainer; Aizpurua, Javier | In this contribution, we study an infrared Fabry-Perót microcavity formed by metallic mirrors, filled with hexagonal Boron Nitride (hBN) acting as a phononic material [2]. | Session 79: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |
| 1255 | Resonant Rayleigh Scattering from Collective Molecular Excitations | Balasubrahmaniyam, Mukundakumar; Golombek, Adina; Kaeek, Maria; Hadar, Keren; Schwartz, Tal | Here, we study RRS from molecular ensembles strongly coupled to an optical microcavity. | Session 79: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |
| 1256 | Quantum cavities and Floquet materials engineering from first principles QEDFT | Rubio, Angel | We will provide an overview of how well-established concepts in the fields of quantum chemistry and materials have to be adapted when the quantum nature of light becomes important. | Session 80: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |
| 1257 | Investigating New Reactivities Enabled by Polariton Photochemistry | Mandal, Arkajit; Huo, Pengfei | We perform quantum dynamics simulations to investigate new chemical reactivities enabled by cavity quantum electrodynamics. | Session 80: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |
| 1258 | Polariton Mediated Charge Transfer Reaction through Cavity-Quantum Electrodynamics | Mandal, Arkajit; Huo, Pengfei | We study the polariton mediated electron transfer in a three-state model molecular system that describes the the photoinduced charge transfer process from an optically bright donor to an optically dark acceptor. | Session 80: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |
| 1259 | Polaronic effects on exciton-polaritons in two-dimensional metal-halide perovskite microcavities | Silva, Carlos | Here we address the fundamental question: are polaronic effects consequential for excitons in 2D-HIOPs? | Session 80: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |
| 1260 | A variational approach for the dynamics of triplet harvesting in the polariton regime. | Martinez Martinez, Luis Angel; Eizner, Elad; Kena-Cohen, Stephane; Yuen-Zhou, Joel | Hereby, we extent the methodology toolbox to treat these systems by presenting a variational approach applicable to different regimes of vibronic and light-matter couplings for organic molecules. | Session 80: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |
| 1261 | Modifying reverse intersystem crossing with cavity polaritons | Fassioli Olsen, Francesca; DelPo, Courtney; Kudisch, Bryan; Park, Kyu Hyung; Fausti, Daniele; Scholes, Greg | In this work we investigate the nature of these intermediate states and how their dynamics and optical response deviate from those of molecules outside the cavity. | Session 80: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |
| 1262 | Multiscale Molecular Dynamics Simulations of Polaritonic Chemistry | Groenhof, Gerrit; Feist, Johannes; Toppari, Jussi | After presenting our model, we will discuss recent simulations that illustrate how the dynamics and reactivity of large ensembles of molecules are affected by their strong interaction with the confined light modes of the cavity. | Session 80: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |
| 1263 | Polariton assisted down-conversion of photons via nonadiabatic molecular dynamics: a molecular dynamical Casimir effect | Perez-Sanchez, Juan; Yuen-Zhou, Joel | We calculate the quantum dynamics of the photoisomerization of a single molecule embedded in an optical microcavity. | Session 80: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |
| 1264 | Cavity controlled inverse harmonic generation | Welakuh, Davis Dave; Tchenkoue Djouom, Mary-Leena Martine; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel | In the present work, we consider the case of a semiconductor quantum ring described in real space coupled to more than one mode and investigate a down-conversion process. | Session 80: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |
| 1265 | Manipulating nonadiabatic conical intersection dynamics by optical cavities | Mukamel, Shaul; Gu, Bing | We demonstrate how molecular photochemical processes can be manipulated by strong light-matter coupling. | Session 81: The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities |
| 1266 | Effect of Stokes shift on molecular polariton dynamics | Toppari, Jussi; Groenhof, Gerrit; Heikkilä, Tero | We have studied molecular polaritons involving SPPs or optical cavities and different molecules. | Session 81: The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities |
| 1267 | hoton emission properties of polariton states of rhodamine dyes in 2D plasmonic cavity | Roslyak, Oleksiy; Bittner, Eric; Piryatinski, Andrei | Using our generalization of the Dicke model for quantum emitters coupled to surface plasmon modes, we have predicted a reach phase diagram of plasmon-exciton-polartion states depending on the interaction strengths between the surface plasmon modes and quantum emitters. | Session 81: The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities |
| 1268 | Bose-Einstein Condensation and stimulated thermalization of polaritons in plasmonic lattices | Torma, Paivi; Hakala, Tommi; Moilanen, Antti; Väkeväinen, Aaro; Guo, Rui; Necada, Marek; Martikainen, Jani-Petri; Daskalakis, Konstantinos; Rekola, Heikki | We utilized a special measurement technique, based on formation of the condensate under propagation of the plasmonic excitations, to monitor the sub-picosecond thermalization dynamics of the system. | Session 81: The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities |
| 1269 | Tailoring weak-to-strong coupling of a plasmonic-photonic cavity | Pan, Feng; Goldsmith, Randall | Recently we have demonstrated we could pin down a high dynamic range of system parameters in a coupled plasmonic-photonic cavity. | Session 81: The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities |
| 1270 | Strong coupling beyond the light-line | Menghrajani, Kishan; Barnes, William | We use a vibrational resonance in the polymer PMMA, incorporated into a microcavity with gold mirrors. | Session 81: The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities |
| 1271 | Modified excited states dynamics in the nanoparticle plasmon – molecular exciton hybrids under strong coupling regime | Shegai, Timur | Here, we show that individual plasmonic nanoantennas can strongly couple to molecular J-aggregates, resulting in splitting up to 400 meV, i.e. ~20% of the resonance energy. | Session 81: The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities |
| 1272 | Cavity Induced Non-adiabatic Effects and Modifications of the Spin-orbit Coupling | Sidler, Dominik; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel | Cavity Induced Non-adiabatic Effects and Modifications of the Spin-orbit Coupling | Session 81: The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities |
| 1273 | Designing polymeric mixed ionic/electronic conductors for organic electrochemical transistors | Rivnay, Jonathan | We highlight recent synthetic and processing approaches used to tailor device properties and stability, as well as new opportunities enabled by such advances. | Session 82: The Organic Electrochemical Transistor |
| 1274 | Visualizing charge transfer across length scales in printable, conductive polymer electrodes | Ratcliff, Erin | This talk will cover a tool suite of spectroelectrochemical methodologies that enables resolution of sub-population behaviors in conductive polymer electrodes, including measurement of potential-dependent ion diffusion coefficients. | Session 82: The Organic Electrochemical Transistor |
| 1275 | Monitoring plant physiology with organic electrochemical transistors | Stavrinidou, Eleni | In my group we are developing sugars sensors based on the organic electrochemical transistor for monitoring plant processes in-vitro and in-vivo. | Session 82: The Organic Electrochemical Transistor |
| 1276 | Electrolyte-Gated Transistors for Fundamental Physics and For Applications | Frisbie, C. Daniel | This talk will begin with a general description of EGTs using a solid state electrolyte or ion gel, including typical fabrication methods, principles of operation (i.e., electrochemical vs double-layer charging), and quasi-static and dynamic performance. | Session 82: The Organic Electrochemical Transistor |
| 1277 | Adapting organic electronics to biology (and not vice versa!) | Owens, Róisín | In many cases where animal models have failed to translate to useful data for human diseases, physiologically relevant in vitro models can bridge the gap. | Session 82: The Organic Electrochemical Transistor |
| 1278 | Packing Frustration in Block Copolymer Double Gyroids: Is it really all about the tubular domains? | Reddy, Abhiram; Feng, Xueyan; Thomas, Edwin; Grason, Gregory | We propose Medial Thickness (MT) analysis which provides a generic and practical measure of domain thickness of BCP morphologies of any arbitrary topology. | Session 83: Thermodynamics and Structures of Microstructured Polymers |
| 1279 | Effects of Tacticity on the Formation of Bicontinuous Phases in Diblock Copolymers | Lai, Chi To; Shi, An-Chang | We develop a toy model to incorporate the effects of tacticity within the theoretical framework of self-consistent field theory. | Session 83: Thermodynamics and Structures of Microstructured Polymers |
| 1280 | Cylindrical to Lamellar Microdomain Order to Order Transition upon Heating for Upper Critical Ordering Transition Block Copolymer | Ahn, Seonghyeon; Seo, Yeseong; Duan, Chao; Zhang, Lixun; Li, Wei-hua; Kim, JinKon | Here, we investigated the OOT of polystyrene-block-polyisoprene-block-polystyrene-block-polyisoprene (S 1I 1S 2I 2) linear tetrablock copolymer. | Session 83: Thermodynamics and Structures of Microstructured Polymers |
| 1281 | Unique self-assembly behaviors of ABCA tetrablock copolymer | Xie, Qiong; Li, Wei-hua | The self-assembly behavior of linear ABCA tetrablock copolymers is investigated using self-consistent field theory (SCFT). | Session 83: Thermodynamics and Structures of Microstructured Polymers |
| 1282 | Tuning Helical Structures via Designed Block Copolymer Systems | Liu, Mei-jiao; Li, Wei-hua | Our work demonstrates a facile way to fabricate different helical superstructures. | Session 83: Thermodynamics and Structures of Microstructured Polymers |
| 1283 | Miscibility Enhancement in Polyisoprene-Polyolefin Block Copolymers via Styrene Incorporation | Jangareddy, Sravya; Register, Richard | Both the regular mixing model and the copolymer equation suggest that styrene units (S) should boost inter-block miscibility when incorporated in small amounts into hPB, up to 40 wt% S, via random copolymerization. | Session 83: Thermodynamics and Structures of Microstructured Polymers |
| 1284 | Pattern Imprinted Polyacrylonitrile Thin Films Using an Ionic Liquid | Yuan, Chuqing; Barry, Rebecca; Beers, Kathryn; Karim, Alamgir | We demonstrate that adding ionic liquid (IL) can greatly improve the imprintability of PAN by decelerating the crystallization rate and providing the needed mobility at accessible temperatures for efficient mold filling. | Session 83: Thermodynamics and Structures of Microstructured Polymers |
| 1285 | Glass Transitions in PS-TiO2 Nanocomposites | Chipara, Mircea; Curiel Izaguirre, Elvia; Chipara, Dorina; Alcoutlabi, Mataz | Homogeneous solutions of atactic polystyrene in chloroform were obtained by adding the two components and stirring the mixture for 4 hours. | Session 83: Thermodynamics and Structures of Microstructured Polymers |
| 1286 | The pliable morphology of block copolymer crystals | Thomas, Edwin; Feng, Xueyan; Burke, Christopher; Zhuo, Mujin; Guo, Hua; Yang, Kaiqi; Suarez, Amanda; Shan, Wenpeng; Reddy, Abhiram; Prasad, Ishan; Ho, Rong-Ming; Avgeropoulos, Apostolos; Grason, Gregory | We study the 3D domain morphology of a solution-cast block copolymer double gyroid. | Session 83: Thermodynamics and Structures of Microstructured Polymers |
| 1287 | Predicting failure in disordered solids from structural metrics | Richard, David; ozawa, Misaki; Patinet, Sylvain; Stanifer, Ethan; Shang, Baoshuang; Ridout, Sean; Xu, Bin; Zhang, Ge; Morse, Peter; BARRAT, Jean-Louis; Berthier, Ludovic; Bouchbinder, Eran; Falk, Michael; Guan, Pengfei; Liu, Andrea; Martens, Kirsten; Sastry, Srikanth; Vandembroucq, Damien; Lerner, Edan; Manning, M. Lisa | Here we use a swap Monte Carlo algorithm to prepare equilibrium amorphous configurations with very different stabilities that exhibit a range of behaviors under shear, from ductile flow to brittle failure. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1288 | Yielding of Ultrastable Computer Glasses | Ozawa, Misaki; Berthier, Ludovic; Biroli, Giulio; Rosso, Alberto; Tarjus, Gilles; Singh, Murari; Yeh, Wei-Ting; Miyazaki, Kunimasa; Kawasaki, Takeshi | We study mechanical yielding of ultrastable computer glasses generated by optimized swap Monte-Carlo simulations for polydisperse particles [1,2] as well as more realistic multi-component metallic glass models [3]. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1289 | When does local structure play a role in sheared jammed packings? | Ridout, Sean; Rocks, Jason; Liu, Andrea | We apply the softness analysis to plastic events in jammed packings across many dimensions and pressures, and find that local structure is perhaps more predictive than one might have guessed. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1290 | Connecting thermal relaxation to local yield stress in glassy systems | Lerbinger, Matthias; Barbot, Armand; Patinet, Sylvain; Vandembroucq, Damien | We study a binary Lennard-Jones mixture in the supercooled regime using molecular dynamic simulations. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1291 | Correlation between local structural order and ductility of glasses | Nawano, Aya; Hu, Yuan-Chao; Schroers, Jan; Shattuck, Mark; O’Hern, Corey | In this work, we identify atomic-scale structural signatures in undeformed metallic glasses that are able to predict their mechanical response to tension or pure shear tests. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1292 | Understanding shear bands characteristics and formation in model glasses through the measure of the local yield stress. | Barbot, Armand; Lerbinger, Matthias; Lemaître, Anaël; Vandembroucq, Damien; Patinet, Sylvain | This method is nonperturbative and gives access to a quantitative property on a well-controlled length scale. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1293 | Atomic nonaffinity as structural indicator of protocol-dependent plasticity in amorphous solids | Xu, Bin; Falk, Michael; Patinet, Sylvain; Guan, Pengfei | Here we report the atomic nonaffinity, as a structural indicator with intrinsic orientation, which is derived from the total nonaffine modulus based on a perturbation analysis of the potential energy landscape. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1294 | Unveiling the predictive power of static structure in glassy systems | Bapst, Victor; Keck, Thomas; Grabska-Barwinska, Agnieszka; Donner, Craig; Cubuk, Ekin Dogus; Schoenholz, Sam; Obika, Annette; Nelson, Alexander; Back, Trevor; Hassabis, Demis; Kohli, Pushmeet | Recent approaches propose inferring predictors from a variety of human-defined features using machine learning. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1295 | Identifying flow units by machine learning in a model metallic glass | Wu, Yicheng; Bai, Haiyang; Guan, Pengfei | We report the successful identification of flow units in the model Zr 50Cu 50 metallic glass above and below its glass transition temperature by machine learning methods. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1296 | Residual stress distributions and mechanical noise in athermally deformed amorphous solids from atomistic simulations | Ruscher, Céline; Rottler, Joerg | We reveal the evolution of P(x) upon deformation by combining atomistic simulations with the frozen matrix approach. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1297 | Interplay between rearrangements, strain, and softness and during avalanche propagation | Zhang, Ge; Ridout, Sean; Liu, Andrea | Here we study an athermal, jammed packing of Hertzian particles that is sheared quasistatically. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1298 | Structural evolution of amorphous systems during avalanches | Stanifer, Ethan; Manning, M. Lisa | Using numerical simulations of soft spheres, we find that avalanches can be decomposed into a series of localized excitations, and we develop an extension of persistent homology to isolate these excitations. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1299 | The behavior of jammed packings under correlated random forces | Roy, Sudeshna; Stanifer, Ethan; Manning, M. Lisa | We find that both the effective modulus with respect to the random forcing direction, as well as the average effective strain between rearrangements or saddle points, does change systematically with correlation length. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1300 | Understanding the boson peak in glasses and glassy polymers | Zaccone, Alessio | Understanding the boson peak in glasses and glassy polymers | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1301 | Revealing the low-temperature fast relaxation peak in a model metallic glass | Guan, Pengfei | Revealing the low-temperature fast relaxation peak in a model metallic glass | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1302 | Accuracy of Classical Potentials for Polyethylene Structures Away from Equilibrium | Frawley, Keara; Chen, Lihua; Tran, Huan; Thadhani, Naresh; Ramprasad, Ramamurthy | This work is a comparative study of two widely used classical potentials—Optimized Potentials for Liquid Simulations (OPLS) and the reactive force-field (ReaxFF)—with respect to DFT. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1303 | Disentangling glassy polymer dynamics: combining simulations and machine learning | Lappala, Anna | The problem of the glass transition combines the concepts of self-organization, collective and heterogenous dynamics and poses an unsolved fundamental problem in condensed matter physics. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1304 | Amorphous polymers in their glass transition regime : Comparison of local and macroscopic small non-linearities | Belguise, Aude; Lequeux, François; Cantournet, Sabine; Montes, Hélène | In this work, we focus on the onset of non-linearities where non-linear relaxation is accelerated in comparison to the linear case. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1305 | Atomic-scale understanding of highly conducting polymer electrolyte | Jung, Sungyeb; Song, Yeonhwa; Choi, U Hyeok; Park, Jae Hyun; Lee, Jaekwang | Here, we find that novel poly acrylic acid polymer-based electrolyte exhibits at least two orders of magnitude higher ionic conductivity compared with conventional solid polymer electrolytes. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1306 | Effects of Coarse-Graining on Molecular Simulations of Mechanical Properties of Polymers | Ge, Ting; Robbins, Mark | We develop a multi-scale method that uses properly selcted coarse-grained models to accelerate the simulation of mechanical response while fine-grained models to capture the accurate stress value. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1307 | Ubiquity of Entropy-Driven Local Organization | Klishin, Andrei; Van Anders, Greg | Here, we employ minimal models that artificially restrict system entropy to show that entropy drives systems toward local organization, even when the model system entropy is below reasonable physical bounds. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1308 | Measuring configurational entropy of glasses using population annealing | Amey, Chris; Machta, Jonathan | In this talk we present two methods to calculate the vibrational (S vib) and configurational (S c) entropies of glassy fluids in the context of population annealing Monte Carlo. We present numerical data for large-scale population annealing simulations of binary hard sphere fluids with 30, 60, and 100 particles. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1309 | Statistical structural and dynamic heterogeneity as signature of glass transition | Wang, Yunjiang; Han, Dong | Here I introduce two parameters based on the Shannon Information Entropy concept which can be served as intuitive signatures of glass transition. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1310 | RFOT theory explains fragile-to-strong crossover in Wigner glasses | Cho, Hyun Woo; Mugnai, Mauro; Kirkpatrick, Theodore; Thirumalai, Dave | We found that the prediction of the random first order transition (RFOT) theory quantitatively describes the universal feature of the glass transitions of the charged colloids, such as growing length scales associated with heterogeneous dynamics. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1311 | Cluster Dynamic Mean Field Theory of Glass Transition | liu, chen; Biroli, Giulio; Reichman, David; Szamel, Grzegorz | In this talk we will present CDMFT and present results for three dimensional super-cooled liquids. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1312 | Understanding TA from dynamic heterogeneity in metallic glass-forming liquids | Ren, Nannan; Guan, Pengfei; Wang, Lijin; Hu, Lina | Our findings provide a new insight of T A from the perspective of dynamic heterogeneity and shed light on the glass forming of metallic liquids. | Session 84: Understanding Glasses and Disordered Systems Through Computational Models |
| 1313 | Sound Scattering and Plasticity n Amorphous materials | Tanguy, Anne; Luo, Haoming; Desmarchelier, Paul; Gravouil, Anthony; Beltukov, Yaroslav; Lund, Fernando | In this talk, we will compare sound scattering in amorphous materials in the presence of inclusions. | Session 85: Understanding glasses and disordered systems through computational models |
| 1314 | Energy Dissipation in Amorphous Solids during Elastic Deformation | Grießer, Jan; Pastewka, Lars | Here we use large-scale molecular dynamics simulations to investigate energy dissipation mechanisms in a model amorphous solid and compare it to a crystalline solid. | Session 85: Understanding glasses and disordered systems through computational models |
| 1315 | Local excitations in re-heated ultrastable glasses | JI, WENCHENG; de Geus, Tom W. J.; Popović, Marko; Lerner, Edan; Wyart, Matthieu | We numerically study their frequency density D loc(ω) evolution under thermal cycles at different temperatures T, starting from ultrastable glass configurations where these excitations are gapped. | Session 85: Understanding glasses and disordered systems through computational models |
| 1316 | Cluster-flip colloidal and atomistic algorithms with background potentials | Kent-Dobias, Jaron; Sethna, James | We introduce an extension to cluster algorithms of colloidal and atomistic models that naturally incorporates nonuniform background potentials. | Session 85: Understanding glasses and disordered systems through computational models |
| 1317 | Accelerated relaxation in amorphous materials under cyclic loading with alternating shear orientation | Priezjev, Nikolai | We showed that with increasing strain amplitude in the elastic range, the system is relocated to deeper energy minima. | Session 85: Understanding glasses and disordered systems through computational models |
| 1318 | Mesoscale models of amorphous solids under cyclic shear: emergence and character of limit cycles. | Abdelshafy, Kareem; Tyukodi, Botond; Vandembroucq, Damien; Maloney, Craig | We use the mesoscale model to study the limit cycles at various strain amplitude. | Session 85: Understanding glasses and disordered systems through computational models |
| 1319 | Comparison of yielding behaviour in model network and atomic glasses | Bhaumik, Himangsu; Foffi, Giuseppe; Sastry, Srikanth | We investigate the manner in which such a transition is manifested in a model network glass, the BKS model of silica [3]. | Session 85: Understanding glasses and disordered systems through computational models |
| 1320 | Molecular Dynamics Study on Mechanical and Rheological Properties of Bulk Metallic Glass around Glass Transition Temperature | Yu, Ji Woong; Rahbari, S. H. Ebrahimnazhad; Lee, Won Bo | Using large scale computational power, we investigated the mechanical properties of the celebrated Kob-Andersen mixture, a model BMG, using active microrheology in molecular dynamics (MD) simulations. | Session 85: Understanding glasses and disordered systems through computational models |
| 1321 | Computational generation of voids in a-Si and a-Si:H by cavitation at low density | Guerrero, Enrique; Strubbe, David | Instead, we generate voids within a-Si and a-Si:H using a fast, unbiased approach: the Wooten-Winer-Weaire classical-potential Monte Carlo method where we vary the density and replace some Si-Si bonds with Si-H bonds. This work provides a set of void structures for further studies of their effects on degradation, hole mobility, two-level systems, thermal transport, and elastic properties. | Session 85: Understanding glasses and disordered systems through computational models |
| 1322 | Molecular Dynamics Simulation of Amorphous Oxides | Zhang, Rui; Jiang, Jun; Yazback, Maher; Mishkin, Alec; Cheng, Hai-Ping | To optimize their performance, efforts have been devoted to determining diffusive behavior of amorphous pure Ta 2O 5 as well as Ta 2O 5 with various dopants by classical molecular dynamics (MD) simulations. | Session 85: Understanding glasses and disordered systems through computational models |
| 1323 | Transient Structured Fluctuations Approaching 2D Kagome-Liquid Transition | Nowack, Linsey; Rice, Stuart | We study two 2D systems known to support an open-packed Kagome phase[1]. | Session 85: Understanding glasses and disordered systems through computational models |
| 1324 | Analysis of coarsening and aging in Ising spin glasses using record dynamics | Boettcher, Stefan; Rahman, Mahajabin | To that end, we use Ising spin models that interpolate between the spin glass and ferromagnet by varying the admixture of anti-ferromagnetic bonds from 50% to zero. | Session 85: Understanding glasses and disordered systems through computational models |
| 1325 | Many-body localization to spin glass phase transition in disordered spin-chain system | Li, Zeyang; Peng, Pai | We consider a disordered Heisenberg XXZ model with on-site random field and random anisotropy. | Session 85: Understanding glasses and disordered systems through computational models |
| 1326 | Stress and velocity fluctuations in photoelastic granular avalanches | Vriend, Nathalie; Thomas, Amalia; Daniels, Karen | In this study, we analyze the correlation between velocity fluctuations and stress fluctuations in both the quasi-steady layer (close to the rough base) and the flowing layer (near the free surface). | Session 86: Visualizing Forces in Soft Materials via Photoelastic and Other Optical Techniques |
| 1327 | Photoelastic Analysis of Cohesive Granular Aggregates | Patterson, Carter; Kollmer, Jonathan; Brzinski, Theodore | We present photoelasticimetric force measurements of systems of particles which exhibit attractive interparticle forces, and contrast the structure of force networks in these systems with the networks in purely repulsive aggregates. | Session 86: Visualizing Forces in Soft Materials via Photoelastic and Other Optical Techniques |
| 1328 | Optical characterization of underwater contact mechanics | Sun, Mengyue; Kaur, Sukhmanjot | Here, we present a simple, FTIR-based imaging technique to spatially resolve and quantify thickness of nanoscopic puddles formed between two solids in contact under water. | Session 86: Visualizing Forces in Soft Materials via Photoelastic and Other Optical Techniques |
| 1329 | Worms in Jell-O: Using photoelastic stress analysis to measure burrowing forces | Dorgan, Kelly | Worms in Jell-O: Using photoelastic stress analysis to measure burrowing forces | Session 86: Visualizing Forces in Soft Materials via Photoelastic and Other Optical Techniques |
| 1330 | Exploiting photoelasticity to characterize dynamics of polymer networks | Szczepanski, Caroline; Leslie, Kelsey-Ann; Doane-Solomon, Robert; Arora, Srishti; Driscoll, Michelle | In this work, we exploit the photoelastic behavior of polymer networks to characterize internal stresses that develop during swelling and subsequent rupture of hydrogels. | Session 86: Visualizing Forces in Soft Materials via Photoelastic and Other Optical Techniques |
| 1331 | The local mechanics of macroscopic heterogeneous photoelastic polymer networks | Boots, Johannes N.M.; Schaap, Jorik; Dijksman, Joshua; Van der Gucht, Jasper; Kodger, Thomas | We will present the comparisons between simulations/experiments and explore the underlying mechanics of a polymer network in both the linear and non-linear regime just before network failure. | Session 86: Visualizing Forces in Soft Materials via Photoelastic and Other Optical Techniques |
| 1332 | Direct force measurement of microscopic droplets pulled along soft surfaces | Khattak, Hamza; Dalnoki-Veress, Kari | We explore droplet dynamics on soft materials using a micropipette-based technique to simultaneously image, and measure the forces on, a microscopic droplet dragged along a soft interface. | Session 86: Visualizing Forces in Soft Materials via Photoelastic and Other Optical Techniques |
| 1333 | Experimental Studies on Slow Impacts and Interaction with Regolith Covered Surfaces in Low Gravity | Kollmer, Jonathan | This talk I will give an overview of some recent experiments that explore ejecta generation and material redistribution from slow impacts into a granular bed under realistic space condtions. | Session 86: Visualizing Forces in Soft Materials via Photoelastic and Other Optical Techniques |
| 1334 | Optical spatio-temporal control of active matter systems in 2-D. | Senbil, Nesrin; Lemma, Linnea; Dogic, Zvonimir; Fraden, Seth | Our goal is to control the defect velocity and their direction to guide them towards a certain destination. | Session 86: Visualizing Forces in Soft Materials via Photoelastic and Other Optical Techniques |
| 1335 | Dynamical Inference of Forces Using Three-dimensional Tomographic Imaging of Dusty Plasmas | Yu, Wentao; Gogia, Guga; Mendez, Joshua; Wu, Brady; Burton, Justin | The method is robust to noise in the data, and can be applied to other many-body systems with complex interactions. | Session 86: Visualizing Forces in Soft Materials via Photoelastic and Other Optical Techniques |
| 1336 | Microscopic Theory of the Role of Strong Attractions on the Local Dynamics and Elasticity of Associating Copolymer Liquids | Ghosh, Ashesh; Schweizer, Kenneth | We construct a microscopic liquid state theory for how attractions between sticky groups regularly co-polymerized in a chain backbone affect local structure and dynamics of unentangled polymer liquids. | Session 87: Vitrimers and Associative Networks |
| 1337 | LINEAR VISCOELASTICITY AND FLOW OF SELF-ASSEMBLED VITRIMERS: THE CASE OF A POLYETHYLENE/DIOXABOROLANE SYSTEM | Ricarte, Ralm; Tournilhac, François; Cloître, Michel; Leibler, Ludwik | We investigated the linear viscoelasticity of a polyethylene (PE) vitrimer that has cross-linkable dioxaborolane maleimide grafts. | Session 87: Vitrimers and Associative Networks |
| 1338 | Effect of salt on viscoelasticity and conductivity in vitrimers and dynamic networks | Jing, Brian; Evans, Christopher | We have developed vitrimers made from polyethylene glycol, dynamic boronic ester crosslinks, and added Li salt that function as Li-ion conductors. | Session 87: Vitrimers and Associative Networks |
| 1339 | Understanding the Self-healing of Reversible Polymer Networks through Molecular Dynamic Simulation | Shen, Zhiqiang; YE, HUILIN; Li, Ying | In this work, a molecular dynamics / Monte Carlo hybrid coarse-grained model is developed to investigate the relaxation and self-healing behaviors of polymer networks with reversible crosslinking. | Session 87: Vitrimers and Associative Networks |
| 1340 | Role of Dynamic Bonds on Crystallization in Polyethylene Vitrimers | Soman, Bhaskar; Evans, Christopher | Here, we study the effects of dynamic bonds on the crystallization in PE vitrimers by preparing networks with exactly 8, 10, and 12 carbons (C 8-C 12) between dynamic boronic ester crosslink points. | Session 87: Vitrimers and Associative Networks |
| 1341 | Tuning vitrimer mechanics with prepolymer and crosslinker structure | Kalow, Julia | We combine physical organic approaches and mechanical characterization to correlate the activation energy for stress relaxation to molecular reactivity and macromolecular structure. | Session 87: Vitrimers and Associative Networks |
| 1342 | Catalyst and Architecture Effects in Polyester Dynamic Covalent Materials | Bates, Christopher | This talk will discuss the role of catalyst strength and building block architecture on dynamic covalent polyester exchange kinetics and mechanical properties. | Session 87: Vitrimers and Associative Networks |
| 1343 | Recycling of Poly(thiourethane) Thermosets Enabled by Thiourethane Bonds | Huang, Sijia; Podgorski, Maciej; Han, Xun; Bowman, Christopher | Here, we report findings on the dynamic nature of thiourethanes, and their application as a new class of recyclable analogs of urethane materials. | Session 87: Vitrimers and Associative Networks |
| 1344 | Rheology and Rupture of Partial Vitrimer | Cai, Shengqiang | To quantitatively understand the stress relaxation of the partial vitrimer, we developed a simple rheological model for it with certain combinations of spring and dashpot. | Session 87: Vitrimers and Associative Networks |
| 1345 | Investigation of viscoelastic behavior over wide temperature range in PDMS vitrimers | Porath, Laura; Evans, Christopher | We consider this temperature range to be a reaction-limited regime far above T g, where bond exchange kinetics dominate macroscopic relaxation. | Session 87: Vitrimers and Associative Networks |
| 1346 | Intrinsically reprocessable, self-healing elastomers | Cai, Liheng | Here, we propose a concept that exploits the self-assembly of block copolymers integrating strong physical associations and weak reversible hydrogen bonds to create an intrinsically reprocessable, self-healing elastomer. | Session 87: Vitrimers and Associative Networks |
| 1347 | Melt Recyclable Shape Memory Elastomers through Main Chain Association | Krajovic, Daniel; Anthamatten, Mitchell | Dynamic mechanical analysis reveals a stiffness plateau that persists to temperatures above the shape-triggering temperature. | Session 87: Vitrimers and Associative Networks |
| 1348 | Leveraging the Stability of Ionic Liquids in Processing Polyampholytes | Delgado, David; Gong, Jian Ping; Shull, Kenneth | In this work, an ionic liquid composed of choline chloride and urea is used to dissolve and rapidly deposit double network gels. | Session 87: Vitrimers and Associative Networks |
| 1349 | From dewetting to adhesion rupture – moving lines in dissipative, heterogeneous systems | Barthel, Etienne; Ciccotti, Matteo | In fact, even for homogeneous systems, evaluating the dissipation is still often a problematic question and the most simple cases – dewetting newtonian liquid or adhesion rupture for a linear viscoelastic solid – are far from being completely understood, especially when confrontion with experimental results is intended… Here we consider the dynamics of a front in a dissipative material moving on a heterogeneous surface at finite velocity. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1350 | Adhesion in Capillary Assembled Origami Structures | Twohig, Timothy; Croll, Andrew | In this work, we experimentally study thin-film/substrate and thin-film/thin-film adhesive interactions in order to explore the interplay between capillary forces, thin-film elasticity, bending, and adhesion. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1351 | Morphology of adhesive creases | Essink, Martin; Pandey, Anupam; Karpitschka, Stefan; Limbeek, Michiel; Snoeijer, Jacco | From this we derive a scaling theory for the intricate bifurcation scenario, explaining the hysteretic nucleation of adhesive creases. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1352 | Energy Approach to Understand Contact Mechanics on Rough Surfaces | Dalvi, Siddhesh; Gujrati, Abhijeet; Jacobs, Tevis; Pastewka, Lars; Dhinojwala, Ali | Here, with experimentally controlled elastic modulus, roughness and surface chemistry, we demonstrate that the reduction in work of adhesion is equal to the energy required to achieve conformal contact. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1353 | Interfacial tension measurement of reconstructive interfaces | Yokoyama, Hideaki; Saito, Masayuki | To measure interfacial tension of reconstructive interface, we developed a novel method using elastomer thin films floating on water. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1354 | Capillary instability of soft cylinders: Dynamical selection of nonlinear states | Kansal, Minkush; Pandey, Anupam; Herrada, Miguel; Eggers, Jens; Snoeijer, Jacco | Here we reveal the intricate morphologies that can be encountered during the capillary collapse of an elastic cylinder, from minimisation of capillary and elastic energy. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1355 | How Aqueous Salt Solutions Affect Hydrophobic Surfaces | Poynor, Adele; Hornberger, Cayton; Rohaley, Grace; Sebolt, Juliana | We study this damage for a variety of self-assembled monolayers (SAMs) in different aqueous salt solutions, using contact angle measurements, scanning electron microscopy, surface plasmon resonance. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1356 | Determination of Interfacial Strain on Single-Layer Graphene Due to Ice Adhesion | Kattel, Subash; Murphy, Joseph; Pasco, Samuel; Ackerman, John; Alvarado, Vladimir; Rice, WIlliam | Here, we use Raman spectroscopy to non-perturbatively and contactlessly measure ice-induced strain. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1357 | Capillary imbibition in a square tube | Yu, Tian; Zhou, Jiajia; Doi, Masao | We propose coupled equations for liquid imbibition in both parts and show that the lengths both increase in time following Lucas–Washburn’s law, but the coefficients are different from those obtained in the previous analysis that ignored the coupling. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1358 | Multiphase Flow Through Hairy Channels | Ushay, Christopher; Jambon-Puillet, Etienne; Brun, Pierre-Thomas | By displacing the oil with water at Ca<<1, we study the geometry and contact line dynamics of the evolving interface and the impact of confinement on oil removal. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1359 | Rate control of blister inflations and the skin patterns | Shen, Tong; cerda, Eduard; Vernerey, Franck | Through a combination of experiment and theoretical modeling, we find that competition between these time scales may trigger two instabilities, namely the membrane’s thinning instability and the delamination instability. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1360 | Rupture noise of a moving contact line | Yan, Caishan; Guan, Dongshi; Lai, Pik-Yin; Chen, Hsuan-Yi; Tong, Penger | Here, we report the avalanche statistics of a moving contact line (CL) pulled by an AFM-based hanging glass fiber through a liquid-air interface. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1361 | Soft Wetting and Phase Separation on Swollen Polymer Networks | Cai, Zhuoyun; Pham, Jonathan | We implement confocal microscopy to visualize the crosslinked polymer and solvent phase separately during soft wetting. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1362 | Spreading dynamics of water onto soluble polymer coatings with hydrophobic insoluble patterns | Melides, Solomon; Brown, Jonathan; Keddie, Joseph; Ramaioli, Marco | This study introduced surface heterogeneity by inkjet printing hydrophobic fat patterns at controlled area fractions 0-50% onto thin soluble polymer coatings of maltodextrin to assess the impact on the water spreading dynamics, at controlled ambient RH. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1363 | Tape Loop Adhesion | Elder, Theresa; Twohig, Timothy; Croll, Andrew | By using both polydimethylsiloxane (PDMS) and polycarbonate (PC) as ‘tape’ materials, we explored the mechanics of both ‘tacky’ and dry adhesive systems. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1364 | Elastocapillarity and Rolling Dynamics of Solid Nanoparticles | Tian, Yuan; Liang, Heyi; Dobrynin, Andrey | We use molecular dynamics simulations of rolling dynamics of solid nanoparticles with size Rp in contact with soft elastic substrates to elucidate effect of capillary, elastic and friction forces on rolling motion. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1365 | Understanding Elastomeric Contact Interfaces in the Presence of Water | Kumar, Nityanshu; Kaur, Sukhmanjot; Dalvi, Siddhesh; Dhinojwala, Ali | In this work, we have studied the contact interface between hydrophobic PDMS and hydrophilic sapphire substrate in dry and wet conditions using infrared-visible sum-frequency generation (SFG) spectroscopy and macroscopic Johnson-Kendall-Roberts (JKR) adhesion measurements. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1366 | Universal Scaling Behavior of the Tackiness of Polymer Melts | Wang, You; Zhou, Aiping; Wang, Xiaorong | This presentation describes the measurement of stickiness or tackiness, as measured by the peak force to pull off a cylindrical probe from neat polyisoprene melts, the latter of varying materials and surface roughness, over a range of separation speeds. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1367 | Spreading dynamics of water droplets on hydrophilic surfaces | Tsige, Mesfin; Bekele, Selemon | In this work, we will present results on the spreading behaviour of water droplets of varying sizes on a completely wetting surface investigated using fully atomistic molecular dynamic simulations. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1368 | Multi-scale model of gas transport through soap-film membranes used for Artificial Photosynthesis | Falciani, Gabriele; Franklin, Ricardo; Hassanali, Ali; Chiavazzo, Eliodoro | Here, we specifically focus on gas transport through those membranes realized in the form of functionalized soap-films. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1369 | The role of crystallization, dewetting, and contact angle in the formation of high aspect ratio crystals | Giso, Mathew; Zhao, Haoda; Spicer, Patrick; Atherton, Tim | We present a process to produce crystals with a controllable aspect ratio using just oil and water in an easily scalable process. | Session 88: Wetting and Adhesion of Soft Materials: Dynamics and Instability |