Highlights of Polymer Physics (DPOLY) Talks @ APS 2021 March Meeting
American Physics Society (APS) March meeting is one of the largest physics meetings in the world. In 2021, the meeting will be held online due to 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).
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TABLE : Polymer Physics (DPOLY)
| Title | Authors | Highlight | Session | |
|---|---|---|---|---|
| 1 | Block Polymers: Extraordinary Consequences of a Few Covalent Bonds | Bates, Frank | Block Polymers: Extraordinary Consequences of a Few Covalent Bonds | Session 1: 101 Years of Polymer Science |
| 2 | 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: 101 Years of Polymer Science |
| 3 | 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: 101 Years of Polymer Science |
| 4 | 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: 101 Years of Polymer Science |
| 5 | Progress in understanding entangled polymer dynamics | Milner, Scott | Simulations are helpful: we can observe the “skeleton” of the tube with chain-shrinking methods, and “see” the tube using isoconfigurational averaging. | Session 1: 101 Years of Polymer Science |
| 6 | John H. Dillon Medal (2020): Thermorheological Complexity at Polymer Surfaces | Priestley, Rodney | Here, we present our results from combined experiments and simulations of creep at a polymer free surface. | Session 2: 2020 Dillon Medal Symposium |
| 7 | Exploiting supramolecular associations in interpenetrating networks and elastomers | Korley, LaShanda; Thompson, Chase | 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 2: 2020 Dillon Medal Symposium |
| 8 | 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 2: 2020 Dillon Medal Symposium |
| 9 | Hybridization of a Bimodal Distribution of Copolymer Micelles | Lodge, Timothy; Zhao, Dan | Hybridization of a Bimodal Distribution of Copolymer Micelles | Session 2: 2020 Dillon Medal Symposium |
| 10 | 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 step strain measurements, steady shear behavior and the recovery after cessation of steady shear flow. | Session 2: 2020 Dillon Medal Symposium |
| 11 | 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 2: 2020 Dillon Medal Symposium |
| 12 | 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 2: 2020 Dillon Medal Symposium |
| 13 | Enhanced Conductivity via Homopolymer-Rich Pathways in Block Polymer Composite Electrolytes | Epps, Thomas | Enhanced Conductivity via Homopolymer-Rich Pathways in Block Polymer Composite Electrolytes | Session 2: 2020 Dillon Medal Symposium |
| 14 | Overaging in PMMA glasses? The effect of cyclic loading/unloading on the segmental dynamics | Ediger, Mark; Bennin, Trevor; Xing, Enran; Ricci, Josh | Here the effects of cyclic loading/unloading on the segmental dynamics and mechanical properties of PMMA glasses are investigated using a probe reorientation technique and time-aging time superposition of the mechanical response, respectively. | Session 2: 2020 Dillon Medal Symposium |
| 15 | Effects of nanoscale confinement on dye diffusivity in polymer films depend on polymer molecular weight: Relationship 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 2: 2020 Dillon Medal Symposium |
| 16 | Polymer solution droplet-to-capsule drying in levitation and microfluidics | 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 2: 2020 Dillon Medal Symposium |
| 17 | Aging Effects in Nanoparticle Composites | Kumar, Sanat | We thus propose that mixtures of nanoparticles and polymers are frequently out of equilibrium and that the preperation method may sometimes critically affect the properties that result. | Session 2: 2020 Dillon Medal Symposium |
| 18 | Harnessing Nanoparticle Vibrations to Probe Surface Mobility and Glass Transition | Bartkiewicz, Malgorzata; Graczykowski, Bartlomiej; Fytas, George; Randazzo, Katelyn; Priestley, Rodney | We demonstrate that irreversibly adsorbed layer atop soft and hard nanoparticles is able to eliminate the effect of enhanced particle surface mobility and drastically modify the structure of nanoparticle assembly. | Session 2: 2020 Dillon Medal Symposium |
| 19 | John H. Dillon Medal (2021): Radicalizing Organic Electronics with Polymer Physics | Boudouris, Bryan | As such, we will describe redox-active macromolecules known as radical polymers (i.e., macromolecules that are composed of non-conjugated backbones and have pendant groups that contain open-shell entities), and we will demonstrate how controlling their physical properties allows for control of their structure at the local (i.e., ~10 nm) scale. | Session 3: 2021 Dillon Medal Symposium |
| 20 | Integration of disordered block polymers into dual layer ultrafilration membranes | Hillmyer, Marc | To this end, we have emphasized the use of the disordered state of lamellar-forming block polymers as key components given that they adopt bicontinuous morphologies that allow for percolating domains of a mechanically robust material and a sacrificial domain used for pore formation. | Session 3: 2021 Dillon Medal Symposium |
| 21 | Disrupting the TEMPO Paradigm in Radical Conducting Polymers | Savoie, Brett | In this talk, I will present the work that my group has been doing in collaboration with this year’s Dillon Medal Recipient, Bryan Boudouris, to computationally characterize next-generation radical materials that disrupt the TEMPO paradigm. | Session 3: 2021 Dillon Medal Symposium |
| 22 | Incorporation of Styrene into a Model Polyolefin for Enhanced Compatibility with Polyisoprene | Register, Richard; Jangareddy, Sravya | Both the regular mixing model and the copolymer equation suggest that styrene units (S) should boost inter-block miscibility when incorporated in minor amounts into hPB, up to 40 wt% S, via random copolymerization. | Session 3: 2021 Dillon Medal Symposium |
| 23 | Impact of Architectural Asymmetry on Frank-Kasper Phase Formation in Block Copolymer Melts | Bates, Frank; Chang, Alice | Analysis by small-angle X-ray scattering provides insight into the impact of architectural asymmetry on block polymer self-assembly. | Session 3: 2021 Dillon Medal Symposium |
| 24 | Dynamic Covalent Hydrogels for Cellular Applications | Rosales, Adrianne; FitzSimons, Thomas; Crowell, Anne | Within this context, we developed a poly(ethylene glycol) (PEG) hydrogel platform using a reversible thia-conjugate addition crosslinker. | Session 3: 2021 Dillon Medal Symposium |
| 25 | Effect of Sticker Clustering on the Dynamics of Metal Coordinate Associative Polymer Networks | Olsen, Bradley; Mahmad Rasid, Irina; Rao, Ameya; Holten-Andersen, Niels; Ramirez, Jorge | Effect of Sticker Clustering on the Dynamics of Metal Coordinate Associative Polymer Networks | Session 3: 2021 Dillon Medal Symposium |
| 26 | Polymer Electrochemical Transistors | Frisbie, C. Daniel | This talk will present a short overview of polymer-based electrochemical transistors (ECTs) in which an electrolyte is employed as a gate dielectric and a polymer semiconductor serves as the switchable channel material. | Session 3: 2021 Dillon Medal Symposium |
| 27 | Expanding Membrane Functionality Through Post-Assembly Modifications and Additive Manufacturing | Phillip, William | In this talk, we will discuss membrane platforms that allow for the post-assembly modification of the pore wall chemistry such that the membranes can be tailored to myriad separations for the treatment and conservation of water resources. | Session 3: 2021 Dillon Medal Symposium |
| 28 | Miscible Polymer Blend Electrolytes | Balsara, Nitash | This study shows that it is possible to obtain homogeneous mixtures of two chemically distinct polymers with a lithium salt for electrolytic applications. | Session 3: 2021 Dillon Medal Symposium |
| 29 | Polymer-Ion Interaction Strength and Conductivity in Polymer Electrolytes | Segalman, Rachel; Jones, Seamus; Michenfelder-Schauser, Nicole; Fredrickson, Glenn | We have shown that the metal-ligand bonds also act as reversible cross-links, leading to delayed terminal relaxation in oscillatory rheology and universal behavior where conduction is related strongly to bond lifetime. | Session 3: 2021 Dillon Medal Symposium |
| 30 | Mixed Ion-Electron Transfer Processes in Radical-Containing Polymers | Lutkenhaus, Jodie | In this talk, experimental methods and theory that capture the nature of the redox mechanism are discussed. | Session 3: 2021 Dillon Medal Symposium |
| 31 | What is the Assembly Pathway of Conjugated Polymers from Solution to the Solid State? | Diao, Ying | In this talk, we discuss pre-aggregation and liquid-crystal mediated assembly pathways and their relationship. | Session 3: 2021 Dillon Medal Symposium |
| 32 | Is fluid friction enough to counteract the active drive in ciliary oscillations? | Mondal, Debasmita; Adhikari, Ronojoy; Sharma, Prerna | We combine these experimental insights with theoretical modeling of active filaments to illustrate that ciliary oscillations indeed exist in the presence of internal friction as the sole source of dissipation. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 33 | Measuring the Stokes’ drag in a microtubule-kinesin active gel | Durey, Guillaume; Luo, Wan; Dalal, Shibani; Duclos, Guillaume; Pelcovits, Robert; Powers, Thomas; Breuer, Kenneth | Combined with theoretical and numerical frameworks, we present the statistics of the bead trajectories and develop the form of the Stokes drag for active media. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 34 | Phase diagram of microtubule and end-directed motor proteins | Dogic, Zvonimir; Lemma, Bezia; Mitchell, Noah; Subramanian, Radhika; Needleman, Daniel | Extensive efforts over the past few years have focused on understanding the non-equilibrium macroscale behaviors of filamentous biopolymers such as microtubules and actin filaments that are driven by associated molecular motors. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 35 | Bifurcations and the nature of transition to turbulence in active nematic channel flow | Wagner, Caleb; Norton, Michael; Park, Jae Sung; Grover, Piyush | In this work, we explore these states and the transitions between them in a 2D channel from a dynamical systems point of view using the nemato-hydrodynamic equations. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 36 | Liquid to Gel Transitions in 3D Active Networks | Najma, Bibi; Duclos, Guillaume | We are investigating the origin of self-amplifying deformations in 3D active networks composed of cytoskeletal filaments (microtubules), crosslinkers and molecular motors. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 37 | Confinement-induced flow patterns in microtubule-based active fluids | Jarvis, Edward | Here, we demonstrate two flow patterns induced by confinement. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 38 | Active self-organization and division of nematic droplets | Schwarzendahl, Fabian; Weirich, Kimberly; Ronceray, Pierre; Dasbiswas, Kinjal | We present a continuum model that accounts for the activity of myosin motors that slide actin filaments according to their polarity. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 39 | Biomimetic active droplets via enzymatically driven reactions | Testa, Andrea | Here, we introduce a model system to mimic the high crowding and metabolic rates found in living cytoplasm, while maintaining relatively simple compositions. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 40 | Elastically confined polar active filaments | Peterson, Matthew; Hagan, Michael; Baskaran, Aparna | We discuss simple scaling models that reveal the mechanisms underlying these emergent behaviors. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 41 | Dynamics of the cytokinetic ring during cell division | Chatterjee, Mainak; Chatterjee, Arkya; Nandi, Amitabha; Sain, Anirban | Within a continuum gel theory framework, we explore the coupled dynamics of the flow and the degree of alignment in the acto-myosin network (the order parameter). | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 42 | Emerging Periodic Behaviour in three-dimensional Active Nematics | Keogh, Ryan | In this talk, I will describe our recent simulations of three-dimensional active nematic flows in microfluidic channels. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 43 | Active nematics near walls | Doré, Claire; Hardoüin, Jérôme; Ignés-Mullol, Jordi; Sagués, Francesc; Lopez-Leon, Teresa | Here we show that geometrical confinement can be an effective means to achieve control on the dynamical defect configuration of an active system. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 44 | Interfacial dynamics of active microtubule nematics | Adkins, Raymond; Kolvin, Itamar; Witthaus, Sven; You, Zhihong; Marchetti, M Cristina; Dogic, Zvonimir | We developed an experimental system for studying the fluctuations of a soft interface between an active and passive fluid. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 45 | How fluid flows influence defect dynamics in active nematic films | Angheluta, Luiza; Bowick, Mark; Chen, Zhitao; Marchetti, M Cristina | Using the hydrodynamic description of active nematics, we derive how the defect velocity and the orientational dynamics of the defects depend on both fluid flow and flow-induced alignment. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 46 | Understanding mesoscopic consequences of microscopic driving in active nematics | Redford, Steven; Ruijgrok, Paul; Zemsky, Sasha; Molaei, Mehdi; Colen, Jonathan; Vitelli, Vincenzo; Bryant, Zev; Gardel, Margaret | Understanding mesoscopic consequences of microscopic driving in active nematics | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 47 | Confinement of active nematics using virtual boundaries imposed by submerged rectangular structures | Khaladj, Dimitrius; Gharbi, Mohamed Amine; Fraden, Seth; Hirst, Linda | In this work, we report phenomena where we introduce submerged retactangular structures, trenches and via microfabrication. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 48 | Optimal Braiding of Active Nematic Microtubule Defects on the Sphere | Smith, Spencer; Frasier, Ekaterina | In this study, we consider four +1/2 defects on a sphere. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 49 | Role of confinement in stabilizing 3D Active nematic droplets | Alam, Salman; Duclos, Guillaume | We study how the critical radius depends on the activity and nematic elasticity. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 50 | Tunable spontaneous circulation of microtubule-based active fluid confined in a compressed water-in-oil droplet using milli-fluidic devices | Chen, Yen-Chen (Anderson); Jolicoeur, Brock; Chueh, Chih-Che; Wu, Kun-Ta | We found that the formation of circulatory flows depended on the thickness of the oil layer surrounding the droplet, implying that the fluid dynamics between the active fluid within the droplet and the oil outside the droplet were coupled. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 51 | Defect dynamics on active nematic ellipsoids | Clairand, Martina; Mozaffari, Ali; Hardoüin, Jérôme; Zhang, Rui; Ignés-Mullol, Jordi; Sagués, Francesc; De Pablo, Juan; Lopez-Leon, Teresa | In the current work, we build biomimmetic structural units by coating ellipsoidal droplets of smectic liquid crystal with an active nematic obtained from a cytoskeletal gel. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 52 | Active Multi-Particle Collision Dynamics: Collision Operators for Coarse Grained Simulation of Active Nematic Liquid Crystals | Kozhukhov, Timofey; Shendruk, Tyler | In this work, we present collision operators which extend MPCD to active systems. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 53 | Theory of activity-powered interfacial fluctuations | You, Zhihong; Adkins, Raymond; Kolvin, Itamar; Witthaus, Sven; Dogic, Zvonimir; Marchetti, M Cristina | Motivated by experimental studies of the dynamics of active interfaces in microtubule-based active matter, we formulate a hydrodynamic model that describes the non-equilibrium fluctuations of soft interfaces observed in liquid-liquid phase separation. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 54 | Orientational Order of Active Nematic Defects: From Flat Space to Curved Geometries | Nambisan, Jyothishraj; Pearce, Daniel; Giomi, Luca; Fernandez-Nieves, Alberto | In this talk, we explain how we confine this system to flat 2D cells and shapes of varying Gaussian curvature, K, like ellipsoids and tori. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 55 | Design of Defect Dynamics and Flows in Active Liquid Crystal Systems | Zhang, Rui | In this talk, I will discuss several recent experimental and simulation efforts which demonstrate that nucleation and self-propulsion of defects can be manipulated through, for example, spatiotemporal patterning of activity. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 56 | Active Surfaces and Defect-Mediated Morphogenesis | Hoffmann, Ludwig; Giomi, Luca | We present an analytic theory describing the dynamics of an active surface, a two-dimensional deformable surface coupled to an active liquid crystal on the surface. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 57 | Active Cell Divisions Generate Four-Fold Orientational Order in Living Tissue | Cislo, Dillon; Qin, Haodong; Yang, Fengshuo; Bowick, Mark; Streichan, Sebastian | We uncover a four-fold orientationally ordered phase in the crustacean Parhyale hawaiensis and provide a quantitative profile of the tissue dynamics through which this order emerges. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 58 | Liquid-crystal organization of liver tissue | Morales-Navarette, Hernan; Nonaka, Hidenori; Scholich, Andre; Segovia-Miranda, Fabian; de Back, Walter; Meyer, Kirstin; Bogorad, Roman; Kotelianski, Victor; Brusch, Lutz; Kalaidizidis, Yannis; Julicher, Frank; Friedrich, Benjamin; Zerial, Marino | We computationally reconstructed 3D tissue geometry from microscopy images of mouse liver tissue and analyzed it using concepts from biaxial liquid crystal theory. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 59 | No large-scale demixing due to differences in diffusivity in a model for confluent tissues | McCarthy, Erin; Damavandi, Ojan; Manning, M. Lisa | In this study, we ask whether a similar demixing via diffusivity persists in a confluent model for biological tissue. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 60 | A microbial hare and tortoise story: interactions between topological defects in biofilms favour bacteria that move more slowly | Meacock, Oliver; Doostmohammadi, Amin; Foster, Kevin; Yeomans, Julia; Durham, William | Using cell tracking, active nematic theory, and simulations of self-propelled rods, we show that this phenomenon is caused by the behaviour of +1/2 topological defects within the collective. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 61 | Liquid crystal elastomer substrates with predesigned splay and bend to control growth and migration of fibroblast cells | Koizumi, Runa; Rajabi, Mojtaba; Kim, Min-Ho; Lavrentovich, O | This work demonstrates that the active force caused by gradients of the orientational order in tissues triggers polar migration of cells. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 62 | Confinement Discerns Swarmers from Planktonic Bacteria | CHEN, WEIJIE; Tang, Jay | Here, we show that when confined by microwells of specific sizes mounted on an agar surface, novel bacterium Enterobacter sp. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 63 | Topological defects patterns in monolayers of cells | Serra, Francesca | We can thus analyze the alignment of cells in the vicinity of the topological defects under different conditions and observe multiple possible solutions that the cells utilize to adapt to the boundaries. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 64 | Multi-scale multi-species modeling of emergent flows andactive mixing in confined bacterial swarms | Fylling, Cayce; Gopinath, Arvind; theillard, maxime | Here we present a new method for modeling such fluids under confinement. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 65 | Interaction of active droplets with director gradients in nematic liquid crystal | Baza, Hend; Wang, Yuhan; Lavrentovich, O | We use the plasmonic metamasks technique to pattern the director in a one-dimensionally periodic sequence of splay and bend deformations and in the form of defects, such as semi-integer singular disclinations and integer nonsingular disclinations. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 66 | Phase transitions in growing bacteria colonies at liquid interfaces | Langeslay, Blake; Juarez, Gabriel | We present a growing colony of motile E. coli at an oil-water interface in which system evolution can be directly and continuously observed using time-lapse microscopy over eight hours. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 67 | Space and time cluster tomography of active systems | Matoz Fernandez, Daniel; Edblom Dougherty, Sean Patrick; Blackwell, Brendan; Driscoll, Michelle; Kovacs, Istvan; Olvera De La Cruz, Monica | As an alternative, here we propose to perform cluster tomography in space and time by measuring the spatial gap size distribution 3 and inter-event time distribution 4 within particle clusters. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 68 | Global order and lane formation in Microtubule-based active matter | Memarian, Fereshteh; Lopes, Joseph; Hirst, Linda | In this project, we investigated MT-kinesin-based transportation by performing experiments using kinesin motors coupled to a lipid bilayer. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 69 | Active self-organization in actin cytoskeleton | Mirza, Waleed; Corato, Marco de; Sánchez, Alejandro; Arroyo, Marino; Caicoya, Guillermo | In this study, we use a continuum model to explain an out-of-equilibrium self-assembly of such regularly spaced actin bundles. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 70 | Active Matter Self-Organization Simulator (AMSOS): Combining biophysics and mechanics on HPC | Yan, Wen; Lamson, Adam; Ansari, Saad; Betterton, Meredith; Shelley, Michael | We use a new numerical method based on geometrically constrained optimization to guarantee that steric interactions and crosslinker binding forces between filaments are properly and efficiently handled. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 71 | Collective motion of vinegar eels: metachronal waves and induced flows | Peshkov, Anton; McGaffigan, Sonia; Wright, Esteban; Quillen, Alice | We experimentally study the collective motion of the free-swimming nematode Turbatrix Aceti also known as the vinegar eel. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 72 | Rotation and propulsion in 3D active chiral droplets | Negro, Giuseppe; Carenza, Livio Nicola; Gonnella, Giuseppe; Marenduzzo, Davide | Here we consider a system which is inherently chiral and apolar and that can be modelled – in the passive limit – as a Cholesteric Liquid Crystal. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 73 | Dynamical renormalizatin group approach to the collective behaviour of swarms | Cavagna, Andrea; Di Carlo, Luca; Giardina, Irene; Grigera, Tomas; Pisegna, Giulia | We study the critical behavior of a model with nondissipative couplings aimed at describing the collective behavior of natural swarms, using the dynamical renormalization group under a fixed-network approximation. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 74 | Linear stability analysis for asymmetric contraction of the cytokinetic ring | Chatterjee, Arkya; Chatterjee, Mainak; Nandi, Amitabha; Sain, Anirban | In a previous work [1], using a continuum gel theory framework in a weak flow coupling regime, we obtained exact analytical solutions for the quasi-static dynamics of the radially symmetric ring contraction. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 75 | Finite wave number instability interrupts motility-induced phase separation | MA, ZHAN; Ni, Ran | In this work, we formulate a continuum theory for cABPs, and the fluctuation dispersion relation reveals two types of instabilities, i.e. at low torque intensity, type I instability refers to the zero wave number starting unstable mode inducing the MIPS; for large enough torque, type II instability refers to the finite wave number starting unstable modes, which results in the dynamical clustering state and interrupts the conventional MIPS. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 76 | Active cholesterics and smectics are hydrodynamically distinct | Kole, Swapnil; Alexander, Gareth; Ramaswamy, Sriram; Maitra, Ananyo | We show theoretically that active cholesterics, by contrast, display striking signatures of chirality, and are thus qualitatively distinct from smectics, even in their asymptotic long-wavelength dynamics. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 77 | Emergent task-driven cooperation in ant collectives | S, Ganga Prasath; Mandal, Souvik; Giardina, Fabio; Murthy, Venkatesh; Mahadevan, L. | We find that ant collectives that have multiple castes are more efficient than those made of a single caste – and show how the task creates an emergent dynamic division of labor determined by the interaction with the environment that cuts across morphological and physiological distinctions. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 78 | Sparse Identification of Continuum Theories of 2D Active Nematics | Joshi, Chaitanya; Lemma, Linnea; Dogic, Zvonimir; Baskaran, Aparna; Hagan, Michael | In this work, we employ a recently developed method to automatically identify the optimal continuum models, along with their parameters, directly from the spatio-temporal director and velocity data, via sparse fitting of the coarse-grained fields on to generic low order PDEs. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 79 | Strategies for Collective Adaptive Workload Distribution in Varying Work Conditions | Aina, Kehinde; Kuan, Hui-Shun; Goldman, Daniel; Betterton, Meredith | In this work, we model how behavior changes if individual ants optimize an objective in a changing environment. | Session 4: Active Matter and Liquid Crystals in Biological and Bio-Inspired Systems |
| 80 | Density scaling and isochronal superposition in liquids — combining neutrons and dielectric spectroscopy | Niss, Kristine | By using a high pressure cell designed for simultaneous dielectric spectroscopy and neutron scattering, we have studied the pressure and temperature dependent dynamics in a handful of different glass-forming liquids including van der Waals liquids, hydrogen bonding liquids and a room temperature ionic liquid. | Session 5: Broadband Dielectric Spectroscopy and its Applications in Materials Research |
| 81 | How macromolecules penetrate narrow pores | Floudas, George; Tu, Chien-Hua; Butt, Hans-Juergen | Herein we address the question of how macromolecules penetrate narrow pores relevant in several applications. | Session 5: Broadband Dielectric Spectroscopy and its Applications in Materials Research |
| 82 | Interfacial dynamics and mechanics of polymer nanocomposites through broadband dielectric spectroscopy and rheology | Cheng, Shiwang | In this contribution, we present the recent development of broadband dielectric spectroscopy (BDS) on quantifying the dynamics of PNCs, spanning from the secondary relaxation to the chain dynamics. | Session 5: Broadband Dielectric Spectroscopy and its Applications in Materials Research |
| 83 | Applications of Linear and Nonlinear Dielectric Spectroscopy | Richert, Ranko | This talk will give a survey of the very different and insightful applications of both linear and nonlinear dielectric techniques. | Session 5: Broadband Dielectric Spectroscopy and its Applications in Materials Research |
| 84 | Molecular Dynamics of Janus Polynorbornenes: Glass transitions and Nanophase separation | Schoenhals, Andreas | Alongside these results, a significant conductivity contribution was observed for all poly(tricyclononenes) with -Si(OR) 3 side groups, which is interpreted in terms of a percolation model. | Session 5: Broadband Dielectric Spectroscopy and its Applications in Materials Research |
| 85 | Theory of transport of ions and macroions in heterogeneous polymer materials | Muthukumar, Murugappan | We have developed a general theory to describe transport of ionic species in disordered polymer materials by considering electrostatic binding/unbinding of mobile ions with the matrix. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 86 | Structure and Dynamics of Hydrated Precise Sulfophenylated Polyethylene Polymers from Simulation | Thurston, Bryce; Paren, Benjamin; Winey, Karen; Stevens, Mark; Frischknecht, Amalie | We study a precisely-spaced sulfophenylated polyethylene polymer (p5PhSA) in which sulfonate anions are covalently bound to the pendant phenyl groups and are neutralized by hydronium ions. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 87 | Heterogeneity in composition and dynamics in supercooled branched ionomers | Nguyen, Trung; Noe Umana Kossio, Han; Olvera De La Cruz, Monica | Using coarse-grained models and simulations, we characterize the thermal behaviors of these ionomers, and correlate them with the non-uniformity of the spatial distribution of monomer composition. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 88 | Weakening of solvation-induced ordering by composition fluctuation | Kong, Xian; Hou, Kevin; Qin, Jian | Following the standard Brazovskii treatment, we show that this weakened solvation may be partially caused by the composition fluctuation near the ordering transition. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 89 | Rotational Motion of Water Molecules Within the Polyelectrolyte Brush Layer Serving as a Soft and Active Nanoconfinement | Das, Siddhartha; Sachar, Harnoor; Pial, Turash; Chava, Bhargav | We perform an all-atom MD study to probe the rotational dynamics of water molecules inside densely grafted PE brushes. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 90 | Comparison of Ion Transport in Single-ion and Salt-doped Block Copolymers: A Coarse-grained Molecular Dynamics Study | Fan, Mengdi; Shen, Kuan-Hsuan; Hall, Lisa | Thus, in the series of materials studied here, the potential advantage of single-ion systems is only relevant in situations where ionic aggregation is a concern. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 91 | Structural and transport characteristics of battery electrolytes based on lithium poly(bis-nonenyl malonato borate) in carbonate solvents | Muralidharan, Ajay; Lytle, Tyler; Yethiraj, Arun | In this work, we report a simulation study based on a fully atomistic non-polarizable force field for Li poly-BNMB in carbonate solvents. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 92 | Transport mechanisms underlying ionic conductivity in nanoparticle-based single-ion electrolytes | Kadulkar, Sanket; Milliron, Delia; Truskett, Thomas; Ganesan, Venkatraghavan | In this work, we introduce a coarse-grained multiscale simulation approach to identify the mechanisms underlying the ion mobilities in nanoparticle-based single-ion conductors and to clarify the influence of key design parameters on conductivity. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 93 | 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 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 94 | The relation between ion transport and relaxation dynamics in polymers | Reynolds, Matthew; Baker, Daniel; Magusin, Pieter; Olmsted, Peter; Mattsson, Johan | We here present work to help understand the decoupling between ionic transport and polymer dynamics. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 95 | 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 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 96 | Effect of Interfacial Polymer Layer on Ion Transport in Hybrid Ceramic-Polymer Solid Electrolytes | Ferreira, Manuela; Zhu, Yingxi Elaine; Schmidt, Robert; Xu, Fan; Cai, Mei | In this work, we investigated the interaction of polyethylene oxide (PEO) based copolymer interfacial layer with both inorganic garnet-type LLZO ceramic and PEO electrolytes. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 97 | Impact of Frictional Interactions on Conductivity, Diffusion, and Transference Number in Ether- and Perfluoroether-Based Electrolytes | Grundy, Lorena; Shah, Deep; Balsara, Nitash | We use NMR and full electrochemical characterization in tetraglyme mixed with LiTFSI (H4) and in a fluorinated tetraglyme analog mixed with LiFSI (F4). | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 98 | Collective diffusion of nanoparticles and polyelectrolytes in confinement | Morozova, Svetlana; Hitimana, Emmanuel; Roopnarine, Brittany | To understand these complex phenomena, we have investigated dynamics of negatively-charged polystyrene particles and fluorescently labeled sodium polyacrylate in convex lens-induced confinement (CLiC). | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 99 | Effect of Molecular Weight on Self-Diffusion Dynamics and Viscoelasticity of Polymerized Ionic Liquids | Zhao, Qiujie; Evans, Christopher | This study provides a fundamental insight into the effect of molecular weight on dynamic properties of ionic polymer melts. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 100 | Mechanism of Ion Transport in Imidazolium Polymerized Ionic Liquids (PILs) Bearing a Polythiophene Backbone and in Dual Ionic Conductors of Polyfluorene Block Copolymers Doped with LiTFSI. | PIPERTZIS, ACHILLEAS; Papamokos, George; Muhlinghaus, Markus; Sachnik, Oskar; Mezger, Markus; Scherf, Ullrich; Floudas, George | Mechanism of Ion Transport in Imidazolium Polymerized Ionic Liquids (PILs) Bearing a Polythiophene Backbone and in Dual Ionic Conductors of Polyfluorene Block Copolymers Doped with LiTFSI. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 101 | Cation Transport in Ionic Layers of Sulfonated Crystalline Telechelic Polyethylenes | Paren, Benjamin; Haeussler, Manuel; Mecking, Stefan; Winey, Karen | We present a set of sulfonated telechelic polyethylene ionomers that demonstrate ion transport of metal cations within layered ionic aggregates in a crystalline polymer matrix. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 102 | Understanding the role of dynamic bonds on conductivity in dense polymer networks | Evans, Christopher; Jing, Brian; Shen, Chengtian; Zhao, Qiujie | We have investigated a series of ethylene oxide networks containing a range of permanent and dynamic crosslinks to understand the role of bond exchange on conductivity. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 103 | Utilizing ionic liquid networks to explore fundamental principles in soft electro-adhesion | Thomas, Elayne; Kim, Hyeong; McBride, Matthew; Hayward, Ryan; Crosby, Alfred | We present a predictive model for electro-adhesion that captures the force capacity as a function of voltage, elastic modulus, interfacial dimensions, and sample thickness. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 104 | Ionic Conductivity Enhancement Through Directed Crystallization Polymer Electrolytes | Liu, Changhao; Tang, Xiaomin; Wang, Yangyang; Keum, Jong; Chen, Xi | Our goal here is to improve the conductivity of PE through directed crystallization. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 105 | Ion Dynamics in Ionic Liquids Polymerized in situ within Silica Nanopores | Kinsey, Thomas; Sangoro, Joshua | In this talk, we will show that the in-situ polymerization of the vinyl cationic monomer, 1-ethyl-3-vinylimidazolium with the bis(trifluoromethanesulfonyl)imide counter anion, under nanoconfinement within 7.5 (± 1.0) nm diameter nanopores results in a nearly 1000-fold enhancement in the ionic conductivity compared to the material polymerized in bulk. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 106 | Effect of Pore Topology on Ionic Conductivity in Hybrid Electrolytes | Keshishian, Vazrik; Beg, Cameran; Kieffer, John | The strong correlation between the adiabatic elastic modulus and the activation energy of ion hopping has led to developing an improved transition state theory model for this process, which we use to develop materials design strategies for harnessing this structural conditioning and create better performing SSE. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 107 | Gyroid Morphologies in Single-ion Conducting Multiblock Copolymers: A Phase Diagram and Efficient Ion Transport | Park, Jinseok; Staiger, Anne; Mecking, Stefan; Winey, Karen | We investigated the nanoscale morphologies and ionic conductivities of polyethylene-based multiblock copolymers as single-ion conducting polymers. | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 108 | Role of chain architecture and composition on dynamics and ionic solvation in polyether-based electrolytes | Bennington, Peter; DENG, CHUTING; Sharon, Daniel; Webb, Michael; De Pablo, Juan; Nealey, Paul; Patel, Shrayesh | We have compared the conductivity, ionic interactions, and polymer dynamics of a series of graft polyethers using a combination of impedance spectroscopy, vibrational spectroscopy, and atomistic scale molecular dynamics (MD). | Session 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 109 | 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 6: Confinement, Dynamics, and Ion Interactions in Ion-Containing Polymers |
| 110 | DPOLY Business Meeting (6:00pm-7:00pm) | Morrison, Terrance | DPOLY Business Meeting (6:00pm-7:00pm) | Session 7: DPOLY Business Meeting (6:00pm-7:00pm) |
| 111 | DPOLY Short Course: Macromolecular Engineering of Formulations | The workshop discusses the concepts drawn from fundamental and applied polymer science that enable the use of macromolecules as rheology modifiers (tackifiers, thickeners), film or fiber formers, stabilizers, emulsifiers, structuring agents, delivery systems, and for modifying adhesion, permeability, water or retention. | Session 8: DPOLY Short Course: Macromolecular Engineering of Formulations | |
| 112 | DPOLY Short Course: Macromolecular Engineering of Formulations | The workshop discusses the concepts drawn from fundamental and applied polymer science that enable the use of macromolecules as rheology modifiers (tackifiers, thickeners), film or fiber formers, stabilizers, emulsifiers, structuring agents, delivery systems, and for modifying adhesion, permeability, water or retention. | Session 8: DPOLY Short Course: Macromolecular Engineering of Formulations | |
| 113 | A spectral scheme for Kohn-Sham Density Functional Theory of helical structures | Agarwal, Shivang; Banerjee, Amartya | Based on the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems – the plane-wave method – is a spectral method based on eigenfunction expansion, we formulate and implement a spectral method designed towards solving the Kohn-Sham equations for helical structures. | Session 9: Density Functional Theory and Beyond |
| 114 | Dissociation limit and the scaled-down self-interaction correction | Adhikari, Santosh; Santra, Biswajit; Withanage, Kushantha; Jackson, Koblar; Ruzsinszky, Adrienn | In this work we are investigating the behavior of this recently proposed scheme on the dissociation of heteronuclear molecules. | Session 9: Density Functional Theory and Beyond |
| 115 | Kinetic energy density using machine learning for orbital-free density functional calculations | Al Ghadeer, Mohammed; Al-Aswad, Abdulaziz; Alharbi, Fahhad | This work can provide an important step toward more accurate large-scale orbital free density functional theory (OFDFT) calculations. | Session 9: Density Functional Theory and Beyond |
| 116 | Machine learning accurate exchange and correlation functionals of the electronic density | Dick, Sebastian; Fernandez, Marivi | Here, we review recent efforts to use machine learning (ML) methods for the creation of density functionals. | Session 9: Density Functional Theory and Beyond |
| 117 | Data-Driven Exchange-Correlation Functional Design for Transferability and Interpretability | Bystrom, Kyle; Kozinsky, Boris | To this end, we introduce two developments to design functionals that are transferable, obey exact theoretical constraints, and have separate exchange and correlation parts. | Session 9: Density Functional Theory and Beyond |
| 118 | New approximations for the exchange-correlation potential using connector theory | Aouina, Ayoub; Gatti, Matteo; Reining, Lucia | In this talk we propose a new approximation to the xc potential using a general approach called "Connector Theory" (COT) [2]. | Session 9: Density Functional Theory and Beyond |
| 119 | Enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction | Bhattarai, Puskar; Santra, Biswajit; Wagle, Kamal; Yamamoto, Yoh; Zope, Rajendra; Jackson, Koblar; Perdew, John | Here we propose a new scaling factor to use in an LSIC-like approach that satisfies an additional important constraint: the correct coefficient of Z in the asymptotic expansion of the exchange-correlation (xc) energy for atoms of atomic number Z, which is neglected by LSIC. | Session 9: Density Functional Theory and Beyond |
| 120 | Accelerate stochastic calculation of random-phase approximation correlation energy difference with atom-based correlated sampling | Chi, Yu-Chieh; Huang, Chen | Methods developed in this work are expected to be useful for calculating energy differences between systems that mainly differ in certain local regions, such as calculating adsorption energies of molecules on metal surfaces for surface catalysis. | Session 9: Density Functional Theory and Beyond |
| 121 | Can the Hartree-Fock kinetic energy exceed the true kinetic energy? | Crisostomo, Steven; Levy, Mel; Burke, Kieron | Beginning from a generalized virial theorem derived from density scaling considerations, we derive a general expression for the kinetic energy difference, that applies to all systems. | Session 9: Density Functional Theory and Beyond |
| 122 | Self-consistency in the Fermi-Löwdin orbital self-interaction correction method using the Krieger-Li-Iafrate approximation | Diaz, Carlos; Baruah, Tunna; Zope, Rajendra | In this talk we present a self-consistent implementation of FLO-PZ-SIC using the Krieger-Li-Iafrate approximation (KLI) to the optimized effective potential (OEP) and compare it to Jacobi-like self-consistent implementation of Pederson et al. [1]. | Session 9: Density Functional Theory and Beyond |
| 123 | Assessing Local Hybrid Density Functionals for the Prediction of Exchange Coupling Constants in Transition Metal Complexes | Fitzhugh, Henry; Furness, James; Sun, Jianwei | Here we examine the performance of local hybrid and meta-GGA functionals, including the new r 2SCAN functional, for the prediction of coupling parameters in several di-nuclear transition metal complexes. | Session 9: Density Functional Theory and Beyond |
| 124 | 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 9: Density Functional Theory and Beyond |
| 125 | Building a database of two-dimensional material properties using the SCAN functional | Ataca, Can; Wines, Daniel; Chaney, Gracie; Kropp, Jaron; Ersan, Fatih | Our goal is to benchmark these results and create a full database to determine how SCAN performs compared to other well established DFT functionals. | Session 9: Density Functional Theory and Beyond |
| 126 | Non-additive kinetic potential functional Vnad from analytic inversion: all-electron and pseudopotential calculations | Banafsheh, Mojdeh; Kronik, Leeor; Gould, Tim; Wesolowski, Tomasz; Strubbe, David | We discuss the constraints on the choice of electron densities to ensure their admissibility. | Session 9: Density Functional Theory and Beyond |
| 127 | Investigation of Electronic and Optical Properties of Copper-Cysteamine with Halogens | Alkhaldi, Noura; Huda, Muhammad; Chen, Wei; Pandey, Nil Kanatha; Zhang, Manbo | In this presentation, density functional theory (DFT) is used to study the electronic and optical properties of Cu-Cy-X, with X= F, Cl, Br, I. | Session 9: Density Functional Theory and Beyond |
| 128 | Absolutely Localized Open-shell WF-in-DFT Huzinaga Embedding | Graham, Daniel; Wen, Xuelan; Chulhai, Dhabih; Goodpaster, Jason | More robust wave function (WF) methods can provide higher accuracy, but that accuracy comes at a significant computational cost. | Session 9: Density Functional Theory and Beyond |
| 129 | Accurate and numerically efficient r2SCAN meta-generalized gradient approximation | Furness, James; Kaplan, Aaron; Ning, Jinliang; Perdew, John; Sun, Jianwei | We present the r 2SCAN functional [3] that restores exact constraint adherence while preserving regularisation. | Session 9: Density Functional Theory and Beyond |
| 130 | Computation of Phonon-Mediated Resistivity in Sr2RuO4 from first principles | Goudreault, Felix Antoine; Ponce, Samuel; Giustino, Feliciano; Cote, Michel | Computation of Phonon-Mediated Resistivity in Sr2RuO4 from first principles | Session 9: Density Functional Theory and Beyond |
| 131 | Assessing the sensitivity of electron momentum densities and Fermi surfaces to different exchange-correlation approximations. | Harris-Lee, Eddie; James, Alyn; Dugdale, Stephen | By performing various calculations (including SCAN [2] and QSGW [3]) we have investigated the extent to which this discrepancy, as well as those in other materials, can be attributed to the exchange-correlation approximation. | Session 9: Density Functional Theory and Beyond |
| 132 | Recent developments in PyProcar: A Python library for electronic structure pre/post-processing | Herath, Uthpala; Tavadze, Pedram; Xu, He; Bousquet, Eric; Singh, Sobhit; Boucher, Reese; Lang, Logan; Farah, Freddy; Muñoz, Francisco; Romero, Aldo | We present our recent updates to PyProcar, a robust, open-source Python package providing graphical representations for electronic structure calculations. | Session 9: Density Functional Theory and Beyond |
| 133 | Embedded cluster density approximation for exchange-correlation energy | Huang, Chen | We have developed a local correlation method in the framework of Kohn-Sham density functional theory (KS-DFT). | Session 9: Density Functional Theory and Beyond |
| 134 | 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(r), and the asymptotic behavior of the Kohn-Sham potential, v KS(r), in finite many-electron systems. | Session 9: Density Functional Theory and Beyond |
| 135 | The Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method with periodic boundary conditions | Jackson, Koblar; Peralta, Juan; Withanage, Kushantha; Johnson, Alexander; Baruah, Tunna; Papaconstantopoulos, Dimitrios; Perdew, John; Pederson, Mark | In this talk we describe how FLO-SIC can be extended to systems with three-dimensional periodicity. | Session 9: Density Functional Theory and Beyond |
| 136 | Self-Interaction Correction in F-Electron Systems | Johnson, Alexander; Shahi, Chandra; Pederson, Mark | [1] The work presented here utilized a newly developed tool for algorithmic parallelization of the solution of Poisson’s equation, and for selecting FODs within the Naval Research Laboratory Molecular Orbital Library (NRLMOL). | Session 9: Density Functional Theory and Beyond |
| 137 | Laplacian-level meta-GGA for the exchange-correlation energies of metals | Kaplan, Aaron; Perdew, John | I will discuss how exact constraints can be built into a Laplacian-level meta-GGA and the limitations inherent to the level of approximation. | Session 9: Density Functional Theory and Beyond |
| 138 | Self-Interaction Corrected Electronic Structure of a Cu-based Molecule using Fermi-Löwdin Orbitals | Karanovich, Anri; Yamamoto, Yoh; Jackson, Koblar; Park, Kyungwha | Self-Interaction Corrected Electronic Structure of a Cu-based Molecule using Fermi-Löwdin Orbitals | Session 9: Density Functional Theory and Beyond |
| 139 | Analysis of Finite-Temperature Thomas-Fermi Theory in One Dimension | Kozlowski, John; Fisher, Natali; Pribram-Jones, Aurora; Burke, Kieron | In recent decades, finite-temperature Density Functional Theory has proven very useful in its direct application to warm dense matter simulations. | Session 9: Density Functional Theory and Beyond |
| 140 | Accurate molecular geometries in complex excited-state potential energy surfaces with optimally-tuned range-separated hybrids | Kretz, Bernhard; Egger, David | In this work, we assess the precision of excited-state geometries obtained with TD-DFT and OT-RSH for a selection of organic molecules with varying complexity of their ES PES. | Session 9: Density Functional Theory and Beyond |
| 141 | DFT Studies of Phosphorene Nanostructures for DNA Sequencing | Henry, Matthew; Tayo, Benjamin | In this talk, we present the results of density functional theory (DFT) studies of the interaction of phosphorene nanomaterials with DNA bases. | Session 9: Density Functional Theory and Beyond |
| 142 | An efficient density functional for accurate molecular chemisorption and physisorption on transition metal surfaces | Kothakonda, Manish; Zhang, Ruiqi; Ning, Jinliang; Furness, James; Sun, Jianwei | In this work, we propose a new density functional [Opt(MS+rVV10)] by combining a semi-local meta-generalized gradient approximation (MGGA) Made Simple (MS) [1] with revised Vydrov-van Voorihs (rVV10) vdW correction[2], with two key parameters in MGGA-MS and one in rVV10 simultaneously refitted to the atomization energies of covalently bonded small molecules and the Ar 2 binding curve. | Session 9: Density Functional Theory and Beyond |
| 143 | Analyticity with respect to external potential in DFT and implications for Kohn-Sham computation | Lammert, Paul | I discuss the proof of this result and its significance for Kohn-Sham computation. | Session 9: Density Functional Theory and Beyond |
| 144 | Density Functional Theory Study of the Optical and Electronic Properties of With-Defect Semiconductors using a Tuned Screened Range-Separated Hybrid | Lewis, Kirk; Ramasubramaniam, Ashwin; Sharifzadeh, Sahar | Specifically, it has been shown that SRSH hybrid methods can approach the quantitative accuracy of MBPT at the cost of hybrid DFT for a variety of dissimilar molecules and both bulk and monolayer crystals. | Session 9: Density Functional Theory and Beyond |
| 145 | Accurately predicting electron affinities with Koopmans spectral functionals | Linscott, Edward; Colonna, Nicola; De Gennaro, Riccardo; Marzari, Nicola | They have already been shown to lead to accurate molecular ionization potentials [5], and I will present the latest results, including accurate predictions of molecular electron affinities in the GW100 set [6]. | Session 9: Density Functional Theory and Beyond |
| 146 | Optical absorption spectra from model exchange-correlation (XC) kernels | NEUPANE, SANTOSH; Nepal, Niraj; Ruzsinszky, Adrienn | We use model exchange-correlation (XC) kernels in the framework of time dependent density functional theory (TDDFT) to obtain the optical absorption spectra of different bulk materials. | Session 9: Density Functional Theory and Beyond |
| 147 | Band-gap of bulk solids and two-dimensional bent nanoribbons from first-principles | Neupane, Bimal; Tang, Hong; Nepal, Niraj; Ruzsinszky, Adrienn | In this work, we test the band-gap of bulk solids and 2D materials from semi-local functionals and the hybrid HSE06 functional. | Session 9: Density Functional Theory and Beyond |
| 148 | Barrier Heights of BH76 Database with PZ-SIC and Locally-scaled Self Interaction Correction Methods | Mishra, Prakash; Yamamoto, Yoh; Jackson, Koblar; Baruah, Tunna; Zope, Rajendra | We investigate the performance of the Perdew-Zunger (PZ) self-interaction correction (SIC) method and recent locally scaled SIC (LSIC) method[1] for predicting barrier heights in chemical reactions using the BH76 database. | Session 9: Density Functional Theory and Beyond |
| 149 | Quantifying and reducing different sources of errors in DFT calculations | Vuckovic, Stefan; Song, Suhwan; Sim, Eunji; Burke, Kieron | In this talk, I will describe a set of approaches for disentangling different sources of errors in approximate DFT calculations. | Session 9: Density Functional Theory and Beyond |
| 150 | Density sensitive analysis for evaluating density functional theory approximations to exchange-correlation energies | McCarty, Ryan J.; Vuckovic, Stefan; Song, Suhwan; Kozlowski, John; Sim, Eunji; Burke, Kieron | We developed a density sensitivity difference measure using theory from density-corrected Density Functional Theory that provides a physically-motivated comparison of exchange-correlation functional approximations. | Session 9: Density Functional Theory and Beyond |
| 151 | Accelerating the Fermi-Löwdin Orbital Descriptor Optimizations for Self-Interaction Free Density Functional Theory Calculations. | Zaman, Md Nageeb Bin; Jackson, Koblar; Peralta, Juan | The Fermi-Löwdin Self Interaction Correction (FLO-SIC) method was introduced to address the shortcomings of standard density functional approximation calculations by removing the spurious electron self-interaction [1-4]. | Session 9: Density Functional Theory and Beyond |
| 152 | A new method for initializing Fermi orbital descriptors for FLO-SIC calculations | Nguyen, Duyen; Jackson, Koblar; Perdew, John; Pederson, Mark; Peralta, Juan | Here we propose a novel generator for automatically initializing FODs without requiring much user input based on the minimization of a “pseudo energy” expression that involves a Coulomb electron density attraction, a FOD-FOD short-range repulsion, and an exchange-like density repulsion term. | Session 9: Density Functional Theory and Beyond |
| 153 | Fragment Electron Populations in Partition Density Functional Theory | Zhang, Kui; Wasserman, Adam | To perform this constrained minimization, we study a two-stage procedure in which the sum of fragment energies is lowered when electrons flow from fragments of lower electronegativity to fragments of higher electronegativity. | Session 9: Density Functional Theory and Beyond |
| 154 | Unharmonic adiabatic potential by short-range correlation effect enlarging C33 of crystalline graphite | Kusakabe, Koichi; Nagakubo, Akira; Ogi, Hirotsugu; Murashima, Kensuke; Murakami, Mutsuaki | In this presentation, after discussing relevance of the multi-reference extension of DFT[2] for beyond-RPA approaches, we open comparison among several +U approaches with the double-counting term. | Session 9: Density Functional Theory and Beyond |
| 155 | Efficient First-Principles Approach with a Pseudohybrid Density Functional for Extended Hubbard Interactions | Lee, Sang-Hoon; Son, Young-Woo | Here, to overcome such a problem, we present a DFT method that exploits self-consistent determinations of the on-site and inter-site Hubbard interactions (U and V ) simultaneously and obtain band gaps of diverse materials in the accuracy of GW method at a standard DFT computational cost. | Session 9: Density Functional Theory and Beyond |
| 156 | Reverse-Engineering the Exchange-Correlation hole for the SCAN and r2SCAN Functional | Lopez Macias, Luis; Perdew, John; Sun, Jianwei | We present a construction of the XC hole model for SCAN [1] and the recent r 2SCAN [2] by reverse engineering from known exact hole constraints. | Session 9: Density Functional Theory and Beyond |
| 157 | Beyond-DFT database of spectral function for correlated materials | Mandal, Subhasish; Haule, Kristjan; Rabe, Karin; Vanderbilt, David | As for qualitative predictions of excited-state properties usually require beyond-DFT methods, various methods going beyond DFT, such as meta-GGAs, hybrid functionals, GW, & DMFT have been developed to describe the electronic structure of correlated materials, but it is unclear how accurate these methods can be expected to be when applied to a given material. | Session 9: Density Functional Theory and Beyond |
| 158 | Constraint-based wave vector and frequency-dependent exchange-correlation kernel of the uniform electron gas | Ruzsinszky, Adrienn; Nepal, Niraj; Pitarke, Jose; Perdew, John | In this work a dynamic model exchange-correlation kernel, the MCP07 based on exact constraints is introduced [1]. | Session 9: Density Functional Theory and Beyond |
| 159 | Local scaled self-interaction-correction method using Fermi-Löwdin orbitals and a simple scaling factor | Romero, Selim; Yamamoto, Yoh; Baruah, Tunna; Zope, Rajendra | In this talk, we present the performance of the LSIC method using a simpler scaling factor was a ratio of orbital and spin densities in place of the ratio of kinetic energy densities z. | Session 9: Density Functional Theory and Beyond |
| 160 | Analyzing the Large Z Exchange Expansion | Redd, Jeremy; Cancio, Antonio | We calculate exact exchange energies using the Optimized Effective Potential (OEP) method for closed-shell atoms up to Z=120 and other standard DFT models up to 976. | Session 9: Density Functional Theory and Beyond |
| 161 | Local modified Becke-Johnson potential for low-dimensional systems | Rauch, Tomas; Marques, Miguel; Botti, Silvana | We propose an extension to the modified Becke-Johnson potential [1] that enables its use to study both heterogeneous and low-dimensional systems [2]. | Session 9: Density Functional Theory and Beyond |
| 162 | Conditional probability density functional theory | McCarty, Ryan J.; Perchak, Dennis; Pederson, Ryan; Evans, Robert; Qiu, Yiheng; White, Steven; Burke, Kieron | We present conditional probability (CP) density functional theory (DFT) as a formally exact theory. | Session 9: Density Functional Theory and Beyond |
| 163 | Bulk properties of semiconductors calculated with density functional theory and screened range-separated hybrids | Seidl, Stefan; Kretz, Bernhard; Gehrmann, Christian; Egger, David | The SRSH approach uses a single empirical parameter, where the range separation is tuned in such a way that SRSH reproduces the GW band gap [1]. | Session 9: Density Functional Theory and Beyond |
| 164 | On the relationship between the Kohn-Sham potential, the Pauli potential, and the Exact Electron Factorization | Schild, Axel; Kocák, Jakub; Kraisler, Eli | On the relationship between the Kohn-Sham potential, the Pauli potential, and the Exact Electron Factorization | Session 9: Density Functional Theory and Beyond |
| 165 | A simple self-interaction correction to the RPA+ correlation energy | Ruan, Shiqi; Ren, Xinguo; Gould, Tim; Ruzsinszky, Adrienn | Within this work, we have introduced a simple correction to the RPA+ correlation energy (mgRPA+) to make it exact for a single-electron system [2,3]. | Session 9: Density Functional Theory and Beyond |
| 166 | Improving density functional calculations of molecular polarizabilities using locally scaled self-interaction corrections. | Sharkas, Kamal; Akter, Sharmin; Vargas, Jorge; Peralta, Juan; Jackson, Koblar; Baruah, Tunna; Zope, Rajendra | Using a recent benchmark static polarizabilities database, we examine the effect of self-interaction errors (SIE) in the molecular polarizabilities at the level of the local density approximation (LSDA). | Session 9: Density Functional Theory and Beyond |
| 167 | Effect of the oxygen coverage on the electronic and magnetic properties of Cr2N MXene | Ponce Perez, Rodrigo; Moreno Armenta, María; Guerrero Sanchez, Jonathan | We show an effective way to tune the electronic properties of Cr 2N modifying the O coverage, laying the foundations to use these materials in the spintronics industry. | Session 9: Density Functional Theory and Beyond |
| 168 | Surface structures of magnetostrictive D03-Fe3Ga(001) | Ruvalcaba, Ricardo; Corbett, Joseph; Mandru, Andrada-Oana; Takeuchi, Noboru; Smith, Arthur; Guerrero Sanchez, Jonathan | Surface analysis demonstrates two thermodynamically stable surfaces, the ideal FeGa-terminated 1×1 and the Ga-substituted 3×1. | Session 9: Density Functional Theory and Beyond |
| 169 | Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories | Perdew, John; Ruzsinszky, Adrienn; Sun, Jianwei; Nepal, Niraj; Kaplan, Aaron | Time-dependent density functional theory is used to show quantitatively that the static charge density wave is a soft plasmon. | Session 9: Density Functional Theory and Beyond |
| 170 | Constrained Machine Learning de-orbitalization of meta-GGA exchange-correlation functionals | Pokharel, Kanun; Furness, James; Yao, Yi; Blum, Volker; Sun, Jianwei | We use deep neural network to construct a machine learned functional model that exploits this relationship to de-orbitalize SCAN (SCAN_ML) and augment it with by enforcing simple exact constraints on the model’s output. | Session 9: Density Functional Theory and Beyond |
| 171 | Removing Combinatorial Complexity for Systematic Initialization of Electronic Geometries for Fermi-Löwdin-Orbital Self-Interaction Corrections to Density Functional Approximations | Shahi, Chandra; Jackson, Koblar; Pederson, Mark | We describe a machine-human learning paradigm that reduces the combinatorial complexity associated with initiating FODs to a hierarchical screening approach that reduces the search to a series of single-atom calculations. | Session 9: Density Functional Theory and Beyond |
| 172 | Scaling down the Perdew-Zunger self-interaction correction to the first three rungs of the ladder of density functional approximations | Santra, Biswajit; Bhattarai, Puskar; Wagle, Kamal; Shahi, Chandra; Yamamoto, Yoh; Romero, Selim; Zope, Rajendra; Peralta, Juan; Jackson, Koblar; Perdew, John | The present work unambiguously shows that the largest errors of PZ SIC applied to standard functionals at three levels of approximation can be removed by restoring their correct slowly-varying density limits. | Session 9: Density Functional Theory and Beyond |
| 173 | Solid Calculations with Meta-GGA Accuracy at Little more than GGA Cost | Mejia-Rodriguez, Daniel; Trickey, Samuel | We provide validation data and discuss the remaining Laplacian-dependence issues, including the use of r 2SCAN-L in orbital-free DFT calculations. | Session 9: Density Functional Theory and Beyond |
| 174 | Variational optimization of Pauli potentials for orbital-free density functional theory. | Thapa, Bishal; Cancio, Antonio | In particular, the Perdew-Constantin metaGGA model [1] utilizes the Laplacian of the density to switch between slowly varying electron gas to the von Weizsacker or single electron-pair limits. | Session 9: Density Functional Theory and Beyond |
| 175 | Self-interaction errors in first-row transition metal molecular adsorption energies | Withanage, Kushantha; Sharkas, Kamal; Peralta, Juan; Jackson, Koblar | In this work we use the Fermi-Löwdin orbital (FLO) self interaction correction (SIC) method to compute adsorption energies of a series of small molecules on 3d transition metal cations. | Session 9: Density Functional Theory and Beyond |
| 176 | Study of weakly bound cluster anions using locally scaled and Perdew-Zunger self-interaction-correction methods. | Ufondu, Peter; Vargas, Jorge; Yamamoto, Yoh; Baruah, Tunna; Zope, Rajendra | Here we study weakly bound electrons in molecules and clusters using self-interaction-corrected density functional methods. | Session 9: Density Functional Theory and Beyond |
| 177 | On the importance of consistency between Hubbard parameters and projection manifolds in Hubbard-corrected density-functional theory | Timrov, Iurii; Marzari, Nicola | Having developed automated and reliable approaches for the non-empirical determination of the U and V parameters from density-functional perturbation theory [1], we highlight here the role played by the Hubbard manifold, comparing atomic orbitals (in different oxidation states and orthogonalized or not) and maximally localised Wannier functions. | Session 9: Density Functional Theory and Beyond |
| 178 | Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization | Yu, Maituo; Yang, Shuyang; Wu, Chunzhi; Marom, Noa | We propose an approach to determining the optimal U parameters for a given material by machine learning. | Session 9: Density Functional Theory and Beyond |
| 179 | A linear-response approach for first-principles Hund’s J parameters: insights, oxides, and self-consistency | O’Regan, David; Orhan, Okan; Linscott, Edward; Moynihan, Glenn; Teobaldi, Gilberto | We describe the interpretation and calculation of its lesser-known counterpart, Hund’s J, as a measure instead of subspace static correlation error. | Session 9: Density Functional Theory and Beyond |
| 180 | Intra- and Inter-chain Pair Correlation Functions of Polymeric Fluids: A Comparison of Self-Consistent Polymer Reference Interaction Site Model and Polymer Density-Functional Theories | Wang, Yan; Zhang, Jiawei; Wang, Suyu; Wu, Jianzhong; Wang, Qiang | 118, 3835, 2003), enabling prediction of these quantities using polymer density-functional theories (PDFTs). | Session 9: Density Functional Theory and Beyond |
| 181 | Phosphorene and Silicene Nanodevices for DNA Sequencing: Ab Initio Studies | Henry, Matthew; Tumbapo, Mukesh; Tayo, Benjamin | Using density functional theory (DFT), we studied the interaction of DNA bases with finite-size nanomaterials from phosphorene and silicene. | Session 9: Density Functional Theory and Beyond |
| 182 | Visualizing orbital free models of the kinetic energy density in semiconductors | Shope, Brielle; Cancio, Antonio | We calculate the exact KED and electron density of semiconductor solids with varying ionicity and atomic number using the ABINIT DFT plane-wave pseudopotential code. | Session 9: Density Functional Theory and Beyond |
| 183 | Study of electron-transfer reactions using the oxidation-state constrained density functional theory (OS-CDFT) method | Sit, Patrick; Ku, Calvin | After that, we introduce its application to problems like electron transfer between solvated ferrous and ferric ions, polaron hopping in TiO 2 and in BiVO 4, and photoexcited electron transfer. | Session 9: Density Functional Theory and Beyond |
| 184 | Perdew-Zunger Self-Interaction Correction in Ion-Water Clusters | Wagle, Kamal; Santra, Biswajit; Bhattarai, Puskar; Shahi, Chandra; Perdew, John | We study the importance of self-interaction correction in density functional approximations for ion-water clusters, with different bonding patterns. | Session 9: Density Functional Theory and Beyond |
| 185 | First-Principle Studies of Silicene Nanostructures for DNA Base Detection | Tumbapo, Mukesh; Tayo, Benjamin | In this talk, we will present the results of our research findings. | Session 9: Density Functional Theory and Beyond |
| 186 | Applying connectivity twist averaging to quantum Monte Carlo and real solids | Mihm, Tina; Van Benschoten, William; Ramadugu, Sai; Grueneis, Andreas; Shepherd, James | We developed a method for the uniform electron gas (UEG) we termed connectivity twist averaging (cTA) that helps combat this increased cost. | Session 9: Density Functional Theory and Beyond |
| 187 | A Unified Framework for Polymer Density-Functional Theories and Some Numerical Issues with Their Applications to Tangent Hard-Sphere Chains | Zhang, Jiawei; Li, Baohui; Wu, Jianzhong; Wang, Qiang | Polymer density-functional theories (PDFTs) are able to predict microscopic details that are often neglected by the more widely used polymer self-consistent field theory (PSCFT), and provide more accurate equations of state due to the incorporation of compressibility and the correlation effects. | Session 9: Density Functional Theory and Beyond |
| 188 | Solvent vapor annealing of diblock copolymer thin films with a solvent mixture | Papadakis, Christine; Jung, Florian; Berezkin, Anatoly; Posselt, Dorthe; Smilgies, Detlef | We used a setup with two bubblers to investigate thin films from a cylinder-forming polystyrene- block-poly(dimethylsiloxane) (PS- b-PDMS) diblock copolymer in mixtures of the vapors of toluene, which is nearly non-selective for the PS matrix and the PDMS cylinders, and n-heptane, which is selective for PDMS [1]. | Session 10: Developments in Reflectivity for Thin Film Characterization |
| 189 | Introducing the CANDOR polychromatic reflectometer | Hoogerheide, David; Grutter, Alexander; Maranville, Brian; Majkrzak, Charles | In this talk, I will describe the instrument features of CANDOR and compare its performance to that of conventional reflectometers. | Session 10: Developments in Reflectivity for Thin Film Characterization |
| 190 | Characterization of anisotropic organic layered films by resonant soft x-ray reflectivity | Pasquali, Luca; Capelli, Raffaella; Bonfatti, Matteo; Mezzadri, Francesco; Galligani, Emanuele; Verna, Adriano; Ruocco, Alessandro; Mahne, Nicola; Nannarone, Stefano | In particular, we developed a protocol to get simultaneous quantitative information on the structure, interface morphology, chemical properties and optical anisotropies of layered organic materials with sub-nm depth resolution. | Session 10: Developments in Reflectivity for Thin Film Characterization |
| 191 | Probing Buried Interfaces in Polymers with Soft X-ray Reflectivity | Sunday, Daniel; Thelen, Jacob; Zhou, Chun; Ren, Jiaxing; Kline, R. Joseph; Nealey, Paul | This technique is applied to two systems of BCP multilayers with different affinities for a surface. | Session 10: Developments in Reflectivity for Thin Film Characterization |
| 192 | Development of spin-contrast-variation neutron reflectometry for structural analysis of multilayer films | Kumada, Takayuki; Akutsu, Kazuhiro; Miura, Daisuke; Suzuki, Jun-ichi; Torikai, Naoya | The spin-contrast-variation neutron reflectometry technique was developed for the structural analysis of multilayer films. | Session 10: Developments in Reflectivity for Thin Film Characterization |
| 193 | Information Content and Experimental Design in Neutron Reflectometry | Heinrich, Frank | We have introduced a quantitative framework to determine the gain in information from neutron reflectometry (NR) experiments using information theory and Bayesian statistics [1]. | Session 10: Developments in Reflectivity for Thin Film Characterization |
| 194 | Determining Lamellar Structure with Soft X-ray Reflectivity | Loo, Whitney; Feng, Hongbo; Sunday, Daniel; Nealey, Paul | We have devised a model block copolymer system to systematically tune χ through use of modular A- b-(B- r-C) copolymers. | Session 10: Developments in Reflectivity for Thin Film Characterization |
| 195 | Depth profiling molecular orientation with polarized resonant soft X-ray reflectivity | Ferron, Thomas; Thelen, Jacob; Bagchi, Kushal; Fiori, Marie; Ediger, Mark; DeLongchamp, Dean; Sunday, Daniel | Here we will discuss progress in developing polarized resonant soft X-ray reflectivity (P-RSoXR) for molecular orientation depth profiling in soft matter thin-films. | Session 10: Developments in Reflectivity for Thin Film Characterization |
| 196 | Probing interactions at the polymer thin film/substrate interface using Kelvin probe force microscopy | Wenderott, Jill; Dong, Ban; Amonoo, Jojo; Green, Peter | Here, we utilized Kelvin probe force microscopy (KPFM) to better understand interactions at the polymer thin film/substrate interface. | Session 10: Developments in Reflectivity for Thin Film Characterization |
| 197 | Phase-Separation, Gelation, and Dynamics of 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 and ‘sticky’ dynamics due to hydrogen bonding, metal–ligand, electrostatic, or other pairwise associative interactions. | Session 11: Dynamic Polymer Networks |
| 198 | Experimental test of the bond lifetime renormalization model in telechelic associating polymers | GE, SIRUI; Tress, Martin; Samanta, Subarna; Xing, Kunyue; Cao, Peng-Fei; Saito, Tomonori; Sokolov, Alexei | The bond lifetime renormalization model offers an interpretation of this effect. | Session 11: Dynamic Polymer Networks |
| 199 | New model for physical bond breaking in associating copolymer liquids | Ghosh, Ashesh; Schweizer, Kenneth | We combine ideas from polymer and glass physics to construct a new model for the mean bond breaking time scale of attractive sticker groups in associating copolymer liquids that form transient networks. | Session 11: Dynamic Polymer Networks |
| 200 | Mechanical Reinforcement by Interfacial Layer in Phase-separating Associating Telechelic Polymers | Samanta, Subarna; GE, SIRUI; Tress, Martin; Li, Bingrui; Xing, Kunyue; Cao, Peng-Fei; Sokolov, Alexei | Using the interfacial layer model (ILM) analysis, we find that shear modulus of this interfacial polymer layer is ~100 MPa. | Session 11: Dynamic Polymer Networks |
| 201 | Temperature Response of Endo/Exo Crosslinking in Diels-Alder Polymer Networks | Zhou, Qing; Sang, Zhen; Rajagopalan, Kartik Kumar; Gardea, Frank; Sukhishvili, Svetlana | We will discuss thermodynamic and kinetic aspects of endo vs. exo isomeric attachments in Diels-Alder (DA) polymer networks. | Session 11: Dynamic Polymer Networks |
| 202 | Dialkylamino Disulfide Chemistry: A Simple, Robust Catalyst-Free Chemistry for Dynamic Covalent Polymer Networks Exhibiting Full Cross-Link Density Recovery after Recycling and Excellent Creep Resistance at Elevated Temperature. | Bin Rusayyis, Mohammed; Torkelson, John | Here, we present a simple one-step method to design a bifunctional bis(dialkylamino) disulfide cross-linker that can be used in the synthesis of DCPNs from any monomers or polymers that can undergo free radical polymerization without need for external catalyst. | Session 11: Dynamic Polymer Networks |
| 203 | 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 11: Dynamic Polymer Networks |
| 204 | Mechanically adaptive conducting polymers | Wang, Yue (Jessica) | We report the development of mechanically adaptive conducting polymers—a new class of materials with toughness that dynamically scales with the rate of deformation. | Session 11: Dynamic Polymer Networks |
| 205 | Mesoscale modeling of controlled degradation and erosion in hydrogel films | Palkar, Vaibhav; Choudhury, Chandan; Kuksenok, Olga | Herein, we present a Dissipative Particle Dynamics (DPD) based simulation approach for modeling controlled degradation and erosion in hydrogel films. | Session 11: Dynamic Polymer Networks |
| 206 | Supramolecular Cross-linked Hydrogels: Similarities and Differences with Chemically Cross-linked Networks | Laquerbe, Sandrine; Es Sayed, Julien; Lorthioir, Cédric; Meyer, Christophe; Narita, Tetsuharu; Ducouret, Guylaine; Perrin, Patrick; Sanson, Nicolas | In this scope, we developed a supramolecular cross-linker based on coordination chemistry that can be integrated in a stimuli-responsive gel through a one-pot synthesis. | Session 11: Dynamic Polymer Networks |
| 207 | Dynamic Covalent Networks As Polymer Electrolyte Adhesives | Kato, Ryo; Mirmira, Priyadarshini; Rowan, Stuart; Patel, Shrayesh | Dynamic Covalent Networks As Polymer Electrolyte Adhesives | Session 11: Dynamic Polymer Networks |
| 208 | Melt-Recyclable Shape-Memory Elastomers Containing Bisurea Segments | Krajovic, Daniel; Anthamatten, Mitchell | Dynamic mechanical analysis reveals a stiffness plateau that persists to temperatures over 100°C above the shape-triggering temperature. | Session 11: Dynamic Polymer Networks |
| 209 | Toward understandig the (scale-depending) dynamics in non-covalent polymer networks | Schmidt, Annette | We aim at understanding the underlying mechanisms, and at connecting the supramolecular bond lifetime to the network mobility and the self-restoring and scratch healing characteristics. | Session 11: Dynamic Polymer Networks |
| 210 | Molecular Control over Vitrimer-like Mechanics – Tuneable Dynamic Motifs based on the Hammett Equation in Polyimine Materials | Schoustra, Sybren; Zuilhof, Han; Dijksman, Joshua; Smulders, Maarten | We report the quantitative control over macroscopic dynamic material properties using the Hammett equation in dynamic (imine-based) polymer networks. | Session 11: Dynamic Polymer Networks |
| 211 | Rheology of Vitrimers: A Hybrid Molecular Dynamics-Monte Carlo Simulation Study | Perego, Alessandro; Khabaz, Fardin | In this work, coarse-grained molecular dynamics in conjunction with a Monte Carlo method, will be used as a simulation methodology to model the bond exchanges in these networks. | Session 11: Dynamic Polymer Networks |
| 212 | Polybenzoxazine vitrimer from cardanol based on exchangeable disulfide bonds: reprocessing, recycling, and self-healing and reversible adhesion | Trejo Machin, Acerina; Puchot, Laura; Verge, Pierre | This presentation will describe the synthesis and the properties of this new vitrimer. | Session 11: Dynamic Polymer Networks |
| 213 | Unentangled Vitrimer Melts: Generalized Rouse Theory Reveals Impact of Cross-link and Backbone Chemistry on Linear Viscoelasticity | RICARTE, RALM; Shanbhag, Sachin | We employ a generalized inhomogeneous Rouse model (IHR) to study the rheology of unentangled vitrimer melts. | Session 11: Dynamic Polymer Networks |
| 214 | Viscoelastic properties of PDMS vitrimers over a 200C window | Porath, Laura; Evans, Christopher | Viscoelastic properties of PDMS vitrimers over a 200C window | Session 11: Dynamic Polymer Networks |
| 215 | Control of Crystallinity and Deformation in Polymer Networks Using Thiol-Thioester Dynamic Chemistry | Kuenstler, Alexa; Martinez, Alina; Bowman, Christopher | By tailoring network composition and catalyst strength, we explore the interplay between bond exchange and crystallinity and how these processes can be used to program anisotropic crystallization under applied stress. | Session 11: Dynamic Polymer Networks |
| 216 | Instant-healing double-network polydimethylsiloxane with low stiffness and high toughness | Chen, Chao; Fei, Huafeng; Watkins, James; Crosby, Alfred | This work develops a tough and soft double-network polydimethylsiloxane (DN-PDMS) material that instantly heals in seconds. | Session 11: Dynamic Polymer Networks |
| 217 | Linking Molecular Behavior to Macroscopic Properties in Ideal Dynamic Covalent Networks | Marco Dufort, Bruno; Iten, Ramon; Tibbitt, Mark | Here, we present a framework to predict how complex network behavior in DCvNs emerges from the chemical landscape of the dynamic chemistry at the junction [1]. | Session 11: Dynamic Polymer Networks |
| 218 | Tailoring the Rheology of Dynamic Covalent Composites with Particle Size and Bond Lifetime | Jackson, Grayson; Dennis, Joseph; Dolinski, Neil; Rowan, Stuart; Jaeger, Heinrich | Here, we use these dynamic covalent composites comprising thiol-coated silica particles and ditopic benzalcyanoacetamide-based Michael acceptors to understand how their steady and oscillatory shear response depends on particle size. | Session 11: Dynamic Polymer Networks |
| 219 | Stress relaxation in tunable hybrid (chemical+physical) hydrogels | Raffaelli, Chiara; Ellenbroek, Wouter | Here, we present a computational study of a highly designable class of gels: 4-arm star polymers that are held together by a combination of chemical (permanent) and physical (reversible) crosslinks. | Session 11: Dynamic Polymer Networks |
| 220 | Proline isomerization regulates the phase behavior of elastin-like polypeptides in water | Zhao, Yani; Kremer, Kurt | Here, we study and compare the influence of the cis/trans proline isomerization on the phase behavior of ELPs in dilute aqueous solution. | Session 11: Dynamic Polymer Networks |
| 221 | Entropy-controlled cross-linking in linker-mediated vitrimers | Lei, Qun-li; XIA, Xiuyang; Yang, Juan; Pica Ciamarra, Massimo; Ni, Ran | Here we formulate a theoretical framework to elucidate the phase behavior of the linker-mediated vitrimers, in which entropy plays a governing role. | Session 11: Dynamic Polymer Networks |
| 222 | Effects of salt addition on viscoelasticity in conductive dynamic networks | Jing, Brian; Mata, Patricia; Evans, Christopher | We have investigated a series of dynamic networks made from precise ethylene glycols (2, 3 or 4 repeat units), boric acid, and added Li salt. | Session 11: Dynamic Polymer Networks |
| 223 | Hydrodynamic Interactions in Topologically Linked Ring Polymers | Rauscher, Phillip; Rowan, Stuart; De Pablo, Juan | We show that the symmetry of ring polymers leads to a hydrodynamic decoupling of ring dynamics. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 224 | Dynamics and rheology of bidisperse polymer melts through a simplified molecular model | Adeyemi, Oluseye; Xi, Li | In this study, we focused on bidisperse polymers of different compositions as an idealized model system and used a coarse-grained molecular model to explore their dynamics and rheology. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 225 | Recovery of stress overshoot under orthogonal shear after interrupted shear flow | Galvani, Marco; Olmsted, Peter; Robbins, Mark | Previous experimental work shows that melts subjected to interrupted shear flows exhibit a smaller overshoot when sheared again after allowing for some relaxation. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 226 | Predicting the plateau modulus from molecular parameters of conjugated polymers | Fenton, Abigail; Gomez, Enrique; Colby, Ralph | Using small angle neutron scattering, oscillatory shear rheology, in-situ polarized optical rheology, along with the freely rotating chain model, we have shown that twelve polymers with aromatic backbones, including conjugated polymers, populate a large part of this gap. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 227 | Model for flow-induced crystallization of industrial-grade LLDPEs | Andreev, Marat; Nicholson, David; Rutledge, Gregory; Kotula, Anthony; Kearns, Kenneth; Moore, Jonathan; den Doelder, Jaap | In this work, we combine information from atomistic molecular dynamics simulations, mesoscale slip-link modeling, rheo-Raman measurements and fast scanning chip calorimetry to build a model for flowing LLDPE melts undergoing crystallization. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 228 | Solvent-induced Collapse Transition in Kinetoplast DNA sheets | Holling, Dave; Klotz, Alexander | We aimed to observe the 2D version of the coil-globule transition by measuring diffusivity and radius of gyration of kinetoplasts as a function of ethanol concentration. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 229 | Dynamic transistion to isostaticity induces complex stress response in DNA nanostar networks | Conrad, Nathaniel; Bevier, Alexander; Fygenson, Deborah; Saleh, Omar | Here, we perform oscillatory rheology on networks made of 6-armed DNA nanostars (NS) whose designable interactions allow us to investigate the role of cross-linker lifetime on the complex stress response. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 230 | Local Hydrodynamics and Chain Architecture in Flowing Semidilute Polymer Solutions | Young, Charles; Sing, Charles | We developed an iterative conformational-averaging (CA) method for performing these calculations, circumventing a number of computational bottlenecks to enable the large-scale simulation of polymer solutions in flow. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 231 | Macromolecular engineering of pinching dynamics, extensional rheology and processability | Sharma, Vivek; Dinic, Jelena; Jimenez, Leidy; Martinez, Carina | We distill out how length, diameter and number of Kuhn segments affects macromolecular dynamics, rheological response and processability, and infer that the ratio of packing length to Kuhn length, a parameter we term as segmental dissymmetry, helps to hone in on the contrast related to flexibility and extensibility, that are determined by chemical structure for macromolecules comparable molecular weight. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 232 | Dynamics and Rheology of Polymers and Polyelectrolytes | Vermant, Jan | Dynamics and Rheology of Polymers and Polyelectrolytes | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 233 | Heterogeneous Rouse Model for Polymer Dynamics and Linear Rheology in the Time-Temperature-Superposition-Breakdown Regime | Simmons, David; Yu, Peijing | The Heterogeneous Rouse Model predicts a compression of the Rouse regime in complex and relaxation moduli with increasing dynamic heterogeneity at lower temperatures. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 234 | Crossover from Rouse to entangled polyisoprene dynamics: a multiscale simulation approach | Li, Wei; Behbahani, Alireza; Burkhart, Craig; Polinska, Patrycja; Harmandaris, Vagelis; Doxastakis, Manolis | The crossover from the low molecular limit described by the Rouse model to dynamics prescribed by entanglements has long been the subject of extensive research with significant challenges present. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 235 | Crossover from Rouse to Reptation Dynamics in Salt-Free Polyelectrolyte Complex Coacervates | Yu, Boyuan; Rauscher, Phillip; Jackson, Nicholas; Rumyantsev, Artem; De Pablo, Juan | A central question is whether the classical Rouse and reptation models can be applied to these systems. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 236 | Chain models for the simulation of polyelectrolytes in combination of flow and electric fields | Gulati, Shreyash; Setaro, Angelo C.; Underhill, Patrick | We use chain models to overcome this problem. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 237 | Fast Dynamics and its Role in Conductivity of Polymerized Ionic Liquids | bocharova, Vera; Genix, Anne-Caroline; Osti, Naresh; Mamontov, Eugene; Sokolov, Alexei | In this work, we provide new insights into the roles of various microscopic parameters controlling ion transport in these polymers, which are crucial for their rational design and practical applications. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 238 | Shear Response of THF Swollen Ionic Polymer Melts: Molecular Dynamics Simulations Study | Meedin, Shalika; Senanayake, Manjula; Mohottalalage, Supun; Kosgallana, Chathurika; Perahia, Dvora; Grest, Gary | We find that the shear viscosity is higher for the polyelectrolyte regime compared with ionomer one, due to large continuous ionic assemblies in polyelectrolytes. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 239 | Dynamics of liquid coacervates: Higher charged density polyelectrolytes are in entangled semiflexible regime | Aponte-Rivera, Christian; Rubinstein, Michael | Here, we consider the case in which the electrostatic persistence length of the high charge density polymer is larger than the diameter of a confining tube by low charge density polymers. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 240 | A critical Assessment of Linear Viscoelasticity and Time-Temperature-Salt and Other Superpositions in Polyelectrolyte Coacervates | Larson, Ronald; Liu, Ying; Li, Huiling | A critical Assessment of Linear Viscoelasticity and Time-Temperature-Salt and Other Superpositions in Polyelectrolyte Coacervates | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 241 | Molecular Basis for Elasticity and Viscoelasticity in Chitosan-Surfactant Hydrogels | Gotla, Suhas; Matysiak, Silvina | In this work, we employ multiscale molecular dynamics to identify the molecular phenomena that underpin these distinct mechanical behaviours. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 242 | Nonlinear Elongation Flows Effects on Aggregation in Associating Polymer Melts | Mohottalalage, Supun; Senanayake, Manjula; O’Connor, Thomas; Grest, Gary; Perahia, Dvora | Here, we use molecular dynamics (MD) simulations of bead-spring chains to identify how associating groups alter the structure and dynamics of linear polymer melts in uniaxial elongation flows. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 243 | Determination of the Number-Average Molecular Weight of Polyelectrolytes | Han, Aijie; Uppala, Shravan; Madsen, Louis; Colby, Ralph | We developed four methods using the chain dynamics in the semidilute unentangled regime to determine the number-average molecular weight (M n) of polyelectrolytes. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 244 | Rheology and Pinching Dynamics of Polyelectrolyte Solutions | Jimenez, Leidy; Martinez, Carina; Dinic, Jelena; Sharma, Vivek | Here focus on the characterization of capillary thinning and pinch-off dynamics, extensional rheology and printability of two model systems: sodium (polystyrene sulfonate) and poly(acrylic acid) by using dripping-onto-substrate (DoS) rheometry technique. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 245 | Effect of counterion and solvent type on the scattering and rheology of polyelectrolyte solutions | Gulati, Anish; Lopez, Carlos; Richtering, Walter | Here we use Small-Angle neutron Scattering (SANS) and rheology to study solutions of carboxymethyl cellulose (CMC) with different counterions of varying size and hydrophobicity in aqueous and organic media. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 246 | 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 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 247 | Dynamic mechanical response of solid polyelectrolyte complexes at varying temperature, humidity and pH | Lalwani, Suvesh; Lutkenhaus, Jodie | Here, we describe the dynamic mechanical behavior of PAA-PAH solid PECs at different pH values, hydration and temperature. | Session 12: Dynamics and Rheology of Polymers and Polyelectrolytes |
| 248 | Comparing Attachment Methods of Surface Bound Chains and Their Impact on Local Glass Transition Dynamics | Roth, Connie; Thees, Michael; Huang, Xinru | By comparing and contrasting surface bound chains in melts and solutions, 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 13: Dynamics of Polymers Under Confinement |
| 249 | Dynamical gradients, barrier factorization and interface coupling in thick and thin films of glass-forming liquids | Schweizer, Kenneth; Phan, Anh | A force-level microscopic theory is constructed for the heterogeneous dynamics of glassy polymer liquids in free standing films. | Session 13: Dynamics of Polymers Under Confinement |
| 250 | Nanoconfined Benzyl Methacrylate Polymerization: Kinetics, Thermodynamics, and Chain Entropy Loss | Zhai, Chunhao; Vogt, Bryan; Simon, Sindee | Nanoconfined Benzyl Methacrylate Polymerization: Kinetics, Thermodynamics, and Chain Entropy Loss | Session 13: Dynamics of Polymers Under Confinement |
| 251 | Comparing Local Glass Transition by Fluorescence with Physical Aging by Ellipsometry Within Rubbery-Glassy PnBMA/PS Bilayer Films | Merrill, James; McGuire, Jennifer; Thees, Michael; Roth, Connie | Here we investigate this directly by performing fluorescence measurements to determine the PS T g response within PnBMA/PS bilayer films with equivalent geometry to those used for the physical aging studies. | Session 13: Dynamics of Polymers Under Confinement |
| 252 | Distribution of Relaxation Dynamics in Polymer Nanocomposites: Wetting and Chain Packing Effects | Mapesa, Emmanuel; Street, Dayton; Kilbey,II, S. Michael; Sangoro, Joshua | We explain these observations in a unifying way by invoking the concepts of chain wetting and packing in interfacial zones around nanofillers. | Session 13: Dynamics of Polymers Under Confinement |
| 253 | Tuning Physicochemical Properties of Polymers through Extreme Nanoconfinement | Arabi Shams Abadi, Ahmad; Wang, Haonan; Chen, Yueli; Rafie, Ayda; Seredych, Mykola; Kalra, Vibha; Fakhraai, Zahra | Here, we explore the properties of polymers in CaRI films with various strengths of interfacial interactions. | Session 13: Dynamics of Polymers Under Confinement |
| 254 | To Understand Film Dynamics Look to the Bulk | Lipson, Jane E; White, Ronald | By applying our Cooperative Free Volume (CFV) model, employing the Locally Correlated Lattice (LCL) equation of state, we connect in a formal and quantitative way the impact of sample nanoconfinement on segmental dynamics to the effect of changing the thermodynamic state of a bulk sample. | Session 13: Dynamics of Polymers Under Confinement |
| 255 | Gradient overlap effects in ultra-thin films | Ghanekarade, Asieh; Diaz Vela, Daniel; 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 13: Dynamics of Polymers Under Confinement |
| 256 | Dynamics of Capillary Rise Infiltration(CaRI) of entangled polymers into nanoparticle packings | Venkatesh, R Bharath; Lee, Daeyeon | In this work, we probe the effect of extreme nanoconfinement on the infiltration dynamics of entangled polystyrene (molecular weight = 80k – 4M g/mol) into random packings of silica nanoparticles (diameter = 7 and 25 nm). | Session 13: Dynamics of Polymers Under Confinement |
| 257 | Mobility Gradient of Polymer Chains in an Interfacial Region with a Solid | Tanaka, Keiji; Nguyen, Hung; Oda, Yukari; Morimitsu, Yuma; Yamamoto, Satoru; Kawaguchi, Daisuke | We found the presence of the dynamics gradient of chains in the interfacial region with the solid surface. | Session 13: Dynamics of Polymers Under Confinement |
| 258 | Architecture Effect on Conformational Relaxation of Polymer Chains at an Interface | Nguyen, Hung; Kawaguchi, Daisuke; Tanaka, Keiji | We here show an effect of thermal annealing on the chain conformation of polystyrene (PS) with different architecture near at the solid interface using sum-frequency generation spectroscopy. | Session 13: Dynamics of Polymers Under Confinement |
| 259 | Enhanced Free Surface Mobility Facilitates Release of Free-volume Holes in Thin-film Polymer Glasses | Zha, Hao; Wang, Xinping; Zuo, Biao | Herein, we explored the free volume diffusion dynamics by investigating the glass transition temperature ( T g) changes in thin poly (ethylene terephthalate) (PET) films due to variations in the fraction of free area at the film surfaces — associated with enhanced molecular mobility, and by modeling using the surface-mediated diffusion model. | Session 13: Dynamics of Polymers Under Confinement |
| 260 | Neutron Scattering Derives Insights into Dynamics of Functional Materials | DYATKIN, BORIS; Osti, Naresh; Tyagi, Madhusudan; Mamontov, Eugene; Gogotsi, Yury; Wesolowski, David; Laskoski, Matthew | This presentation will discuss the neutron-scattering-resolved dynamics of three distinct systems and correlate measured diffusion and mobility parameters with complementary materials characterization and computational modeling results. | Session 14: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 261 | Large Diffusion Coefficient of BMIM BF4 in Porous Carbon Fibers | Elliott, John; Osti, Naresh; Tyagi, Madhusudan; Mamontov, Eugene; Liu, Lifeng; Serrano, Joel; Cao, Ke; Liu, Guoliang | In this work, porous carbon fibers (PCF) synthesized from a polyacrylonitrile- block-polymethyl methacrylate (PAN- b-PMMA) block copolymer were used to study the dynamics of confined 1-butyl-3-methylimidazolium tetrafluoroborate (BMIM BF 4). | Session 14: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 262 | Effect of mild nanoscopic confinement on the dynamics of ionic liquids | Holderer, Olaf; Noferini, Daria; Frielinghaus, Henrich | In this contribution, we study the influence of ‘‘mild’’ nanoscopic confinement on the structure and diffusion properties of an ionic liquid, 1-ethyl-3- methylimidazolium acetate, using neutron and x-ray scattering techniques. | Session 14: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 263 | Impact of Pressure on the Dynamics of a Room Temperature Ionic Liquid | Osti, Naresh; Haberl, Bianca; Jalarvo, Niina; Boehler, Reinhard; Molaison, Jamie; Goyette Jr., Richard; Mamontov, Eugene | Here, we report the high pressure (up to 1.0 GPa) induced structure and dynamics change in a RTIL, 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EmimTFSI), probed using x-ray and quasi-elastic neutron scattering techniques. | Session 14: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 264 | Spatiotemporal Mapping of Mesoscopic Polymer Dynamics | Shen, Zhiqiang; Ma, Jihong; Carrillo, Jan-Michael; Chen, Wei-Ren; Sumpter, Bobby; Wang, Yangyang | Using molecular dynamics simulations, here we demonstrate the benefits of spatiotemporally mapping intermediate scattering functions on a dense grid of correlation times and wavenumbers. | Session 14: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 265 | d-Spacing Effect on the Electrochemical Performance of MXene in Room Temperature Ionic Liquid Electrolyte | LIANG, KUN; Matsumoto, Ray; Zhao, Wei; Osti, Naresh; Tyagi, Madhusudan; Mamontov, Eugene; Popov, Ivan; Sokolov, Alexei; Thapaliya, Bishnu; Fleischmann, Simon; Prenger, Kaitlyn; Augustyn, Veronica; Dai, Sheng; Cummings, Peter; Naguib, Michael | In this work, different intercalants were introduced in-between Ti 3C 2T z, producing different interlayer spacing ( d-spacing). | Session 14: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 266 | Mechanism of Ion Transport in Solid Polymer Composite Electrolytes | Huang, Yage; Guo, Yunlong | In this talk, we demonstrate that the polymer-ceramic particle interfacial polarization and segmental motion are directly coupled, both quantitively determine ion transport in PCE. | Session 14: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 267 | Experimental determination of entropic barrier in topologically frustrated polyelectrolyte dynamics | Chen, Kuo; Muthukumar, Murugappan | With fluorescence microscopy and single-molecule electrophoresis, we have directly observed this phenomenon and evaluated the magnitude of the effective entropic barrier. | Session 14: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 268 | Understanding near surface polymer dynamics: neutron and virtual experiments | Kyrey, Tetyana; Ganeva, Marina; Witte, Judith; Wellert, Stefan; Holderer, Olaf | In the current work we discuss how virtual experiments within the distorted wave Born approximation (DWBA) with the BornAgain software can improve the GINSES data treatment and help to understand the polymer dynamics in the vicinity to the solid surface. | Session 14: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 269 | A comparative study of nanoconfinement effects on polymer chain dynamics | Jin, Shuang; McKenna, Gregory | We report on a study of the effects of nanoconfinement on polymer chain dynamics within the framework developed by Muthukumar [Muthukumar, M. (1991). | Session 14: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 270 | Ionic relaxation in ‘Solvent-in-Salt’ electrolytes | Popov, Ivan; Sacci, Robert; Sanders, Nicolette; Matsumoto, Ray; Thompson, Matthew; Osti, Naresh; Kobayashi, Takeshi; Tyagi, Madhusudan; Mamontov, Eugene; Pruski, Marek; Cummings, Peter; Sokolov, Alexei | In this study we analyze ion dynamics of two salts Li-TFSI and Li-FSI in highly concentrated aqueous and acetonitrile solutions. | Session 14: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 271 | Comparing Stockmayer Fluid Simulation and Experiment: Ion Solvation with Permanent Dipoles | Shock, Cameron; Nakamura, Issei; Frischknecht, Amalie; Stevens, Mark | In this study, we developed a coarse-grained Stockmayer fluid simulation to address this issue, treating solvent molecules as soft-core spheres with permanent dipole moments. | Session 15: Electric Polarization in Polymer Physics |
| 272 | Polymer blends with enhanced dielectric properties enabled by rationally designed chain-packing behavior: a computational study | Zhang, Bing; Lu, Wenchang; Chen, Xin; Zhang, Qiming; Bernholc, Jerry | In this work, we use molecular dynamics with classical force fields to simulate polymer blends with different morphologies, including extended and coiled chains. | Session 15: Electric Polarization in Polymer Physics |
| 273 | 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 15: Electric Polarization in Polymer Physics |
| 274 | Dynamics of a Single Polyampholyte Chain | Silmore, Kevin; Kumar, Rajeev | Here, we develop a theory for the dynamic structure factor for a single polyampholyte chain under external electric fields and under weak internal fluctuations. | Session 15: Electric Polarization in Polymer Physics |
| 275 | Density functional theory for charge regulation of inhomogeneous weak polyelectrolytes | Gallegos, Alejandro; Wu, Jianzhong | In this talk, we present a new theoretical framework for weak polyelectrolytes by coupling a molecular thermodynamic model for chemical reactions with the polymer DFT. | Session 15: Electric Polarization in Polymer Physics |
| 276 | Charge transport of nano-confined ionic liquids in ion gels | Bandegi, Alireza; kim, Kyungtae; Foudazi, Reza | In this study, nanostructured ion gels are prepared through polymerization of lyotropic liquid crystals (LLCs) made of monomers (styrene and divinylbenzene), ionic liquid ([EMIM][BF 4]), and amphiphilic block copolymers. | Session 15: Electric Polarization in Polymer Physics |
| 277 | Highly mobile oriented amorphous fraction in semicrystalline ferroelectric polymers and its unique contribution to electrostrictive and piezoelectric properties | Zhu, Lei; Huang, Yanfei; Rui, Guanchun | Highly mobile oriented amorphous fraction in semicrystalline ferroelectric polymers and its unique contribution to electrostrictive and piezoelectric properties | Session 15: Electric Polarization in Polymer Physics |
| 278 | Dynamics of Solid Polymer Electrolytes with High Dielectric Constants | DeJonge, Danielle; Cheng, Shiwang; Ferrier, Robert | Dynamics of Solid Polymer Electrolytes with High Dielectric Constants | Session 15: Electric Polarization in Polymer Physics |
| 279 | Direct mapping of local polar distortion in relaxor ferroelectric polymers by using atomic force microscope infrared-spectroscopy | LIU, YANG; Zhang, Bing; Xu, Wenhan; Haibibu, Aziguli; Han, Zhubing; Lu, Wenchang; Bernholc, Jerry; Wang, Qing | Here we use atomic force microscope infrared-spectroscopy (AFM-IR) to provide direct mapping of local conformational configuration in relaxor ferroelectric polymers [Y. Liu et al, Nature Mater. | Session 15: Electric Polarization in Polymer Physics |
| 280 | Operando structure determination of mixed conducting polymers | Paulsen, Bryan; Wu, Ruiheng; Takacs, Christopher; Strzalka, Joseph; Zhang, Qingteng; Giovannitti, Alexander; Toney, Michael; Rivnay, Jonathan | Here, we report the grazing incidence x-ray scattering of the prototypical polythiophene/polyelectrolyte blend, PEDOT:PSS, and the glycolated polythiophene, p(g2T-TT), under operating conditions (i.e. exposed to electrolyte, at controlled electrochemical potential). | Session 15: Electric Polarization in Polymer Physics |
| 281 | Copper Nanowire Infused Facemasks | Jorgensen, Cameron; Gilbert, Dustin; Bryan, Daniel; Denes, Thomas; Murray, Anne | The goal is to develop a method for reusing or recycling old masks into new masks for continued use without pathogens they collect. | Session 15: Electric Polarization in Polymer Physics |
| 282 | Ion partition in polyelectrolyte nanogels | 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 15: Electric Polarization in Polymer Physics |
| 283 | 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 15: Electric Polarization in Polymer Physics |
| 284 | Influence of controlled ionic conductivity on melt electrospinning of polyethylene | Sheoran, Neelam; Boland, Brenton; Thornton, Samuel; Gorga, Russell; Bochinski, Jason; Clarke, Laura | We discuss results from two commercial formulations of linear low-density polyethylene as a function of additive concentration and correlate changes in fluid properties with the time to first fluid perturbation, the number of jets, the capillary length (due to the electric force), the cone and jet sizes and the resulting fiber diameter. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 285 | Using Multiplexed Electrosprays To Manipulate Fluids and (soft) Materials | Gomez, Sandro | 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 10 4 sources/cm 2), 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 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 286 | Finite Element Method Modeling of Self-Limiting Electrospray Deposition | Nachtigal, Catherine; Kovacevich, Dylan; Lei, Lin; Singer, Jonathan | To model the SLED process, COMSOL was used to create a model of the spray needle, target, and electric field, creating a particle trace representing the spray. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 287 | Self-limiting electrospray deposition to create bioactive coating | Park, Sarah; Lei, Lin; Lallow, Emran; Nachtigal, Catherine; Lin, Hao; Singer, Jonathan | Here, I will discuss opportunities to create bioactive conformal coatings on medically-relevant architectures with blending, self-assembly, and complex geometries. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 288 | The Influence of Charge Injection on Melting Gels Delivered via Electrospray Deposition | Grzenda, Michael; Gamboa, Arielle Marie; Lei, Lin; Mercado, James; Samateh, Alfusainey; Klein, Lisa; Jitianu, Andrei; Singer, Jonathan | The Influence of Charge Injection on Melting Gels Delivered via Electrospray Deposition | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 289 | Stability limit of droplets in combined fields | Beroz, Justin; Hart, A. John; Bush, John | Here we present the experimental results for a droplet’s stability limit under combined electrostatic and gravitational fields – a nonlinear system in which the droplet takes various non-elementary shapes at different combined field strengths. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 290 | The transition from induced charge electroosmotic flow to electrothermal flow in a constriction microchannel | Malekanfard, Amirreza; Liu, Zhijian; Xuan, Xiangchun | We present a combined experimental and numerical study of the transition from the induced charge electroosmotic flow in a low-conductivity fluid to the electrothermal flow in a high-conductivity fluid. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 291 | Using Electrohydrodynamic Deposition for In-Space Manufacture of Perovskite Solar Cells | Erickson, Samuel; Delmas, William; DiBenedetto, Albert; McMillon-Brown, Lyndsey; Peshek, Timothy; Ghosh, Sayantani | We have developed a thin film preparation technique utilizing electrohydrodynamic deposition (EHD) for in situ fabrication of photovoltaic (PV) devices during space missions. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 292 | Electrohydrodynamic Thermal Oscillators for Waste Heat Harvesting Applications | Ma, Tianxing; Dsouza, Darrel; Ryerson, Kyrsten McKenzie; Signorelli, Matthew; Singer, Jonathan; Zhong, Mingjiang; Loewenberg, Michael; Osuji, Chinedum | This work attempts to design and test the efficiency of a novel liquid-based thermal oscillator, which utilizes periodic electrohydrodynamic (EHD) capillary bridging and debridging between two coaxial droplets in a parallel plate capacitor under an electric field. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 293 | Dynamic Modulation of Dielectrophoretic Force Using Resonant Feedback | Padhy, Punnag; Zaman, Mohammad; Jensen, Michael; Hesselink, Lambertus | To overcome this problem, we propose to connect the trap electrodes in series with an external resistor and an inductor to form a resonant RLC circuit. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 294 | Interfacial and bulk assembly of ellipsoidal microparticles under the influences of external electric fields | Trevenen, Samuel; Beltramo, Peter | This talk will present recent work using Mirau Interferometry to accurately map the interfacial deformation around polymer microellipsoids pinned to an air-water interface under various external fields. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 295 | Interfacial Tension Hysteresis in Oxidizing Eutectic Gallium-Indium | Hillaire, Keith; Song, Minyung; Kiani, Abolfazl; Rashid-Nadimi, Sahar; Dickey, Michael; Daniels, Karen | We examine the interfacial tension’s dependence on voltage, voltage sweep rate and direction, and on time, and present a model of the droplet’s surface free energy as dependent on charge density and molecular composition of the interface to describe the voltage history dependence of the interfacial tension. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 296 | Electrospray Deposition of Polyimide with Passive Material Focusing | Kingsley, Bryce; Pawliczak, Emma; Hurley, Thomas; Chiarot, Paul | Electrospray Deposition of Polyimide with Passive Material Focusing | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 297 | Linking electrostatic charging profiles to patterns on peeled tape | Reiter, Mary; Shinbrot, Troy | We contextualize these findings within industry and nature and describe new avenues for this field. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 298 | Measuring charge loss in acoustically-levitated, airborne materials | McGrath, Jake; Mendez, Joshua; Huang, Tianshu; Harvey, Dana; Burton, Justin | Now, we have constructed an acoustic levitation device capable of suspending dense materials such as copper. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 299 | Nanosheets and Hydrogels of Self-assembled 2-nm Metal-Organic Cages with Electrostatic interaction | Yang, Yuqing; Rehak, Pavel; Xie, Ting-Zheng; Feng, Yi; Sun, Xinyu; Chen, Jiahui; Li, Hui; Král, Petr; Liu, Tianbo | We report a hydrogel formation process from 2-nm emissive, low molecular-weight metal-organic cages at low concentrations (>15 mg/mL) based on counterion-mediated attraction, π-π/hydrophobic interactions as well as σ-π interactions. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 300 | Capture of semi-flexible polyelectrolytes by a Nanopore: A Lattice Boltzmann Simulation Study | Qiao, Le; Slater, Gary | In this talk, we compare LD results to those obtained when Hydrodynamic Interactions (HI) and explicit salt are added. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 301 | Coarse grained modeling of ion transport through a hydrophobic nanopore | Gubbiotti, Alberto; Tinti, Antonio; Camisasca, Gaia; Giacomello, Alberto | Based on the data from RMD simulations, we developed a coarse grained model for the dynamics of the water inside the pore and computed the conductivity of both ions as a function of the number of water molecules inside the pore. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 302 | Exact polarization energy for contacting dielectrics | Lian, Huada; Qin, Jian | We propose a parameterized form of the electrostatic energy, which generalizes the known logarithmic singularity for conductors to dielectrics. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 303 | Electro-optic demonstration of ferroelectricity in the thermotropic nematic liquid crystal DIO | MacLennan, Joseph; Chen, Xi; Korblova, Eva; Glaser, Matthew; Walba, David; Clark, Noel | In the search for additional ferroelectric nematic liquid crystals, we studied the liquid crystal DIO, which was previously reported to be ferroelectric-like [2]. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 304 | Electro-optic response of a spontaneously twisted ferroelectric nematic structure in an anti-parallel rubbed cell | Chen, Xi; Korblova, Eva; Shao, Renfan; Glaser, Matthew; MacLennan, Joseph; Walba, David; Clark, Noel | Here we report an N F twist structure with two possible chiralities stabilized by polar anchoring at the cell surfaces that forms spontaneously in anti-parallel rubbed cells. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 305 | Advanced material science of clay minerals: from capture of carbon dioxide to non-iridescent structural coloration. | Fossum, Jon Otto | Advanced material science of clay minerals: from capture of carbon dioxide to non-iridescent structural coloration. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 306 | How Electrostatic Interactions Determine the Shape of Chiral Assemblies | Mccourt, Joseph; Kewalramani, Sumit; Valencia, Dulce; Gao, Changrui; Bedzyk, Michael; Olvera De La Cruz, Monica | We combine in situ small-/wide-angle X-ray scattering (SAXS/WAXS), cryo-transmission electron microscopy (TEM) and atomic force microscopy (AFM) to analyze the self-assembly of charged chiral amphiphiles consisting of an amino acid (lysine) head group coupled to alkyl tails (C n=12,14,16). | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 307 | A new scaling theory for polyelectrolyte brushes | Chen, Guang; Stone, Howard | In this work, we introduce new scaling laws for the brush height H as a function of the grafting density σ, salt concentration c s, and charge fraction φ, by employing a cell model to provide a detailed analysis of the electrostatic interactions between the charged monomers and mobile ions based on the Poisson-Boltzmann theory. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 308 | Electro-optic study of the phase behavior of mixtures of two ferroelectric nematic liquid crystals | Zhu, Zhecong; Park, Cheol; Chen, Xi; Korblova, Eva; Glaser, Matthew; MacLennan, Joseph; Walba, David; Clark, Noel | We have shown previously that the second nematic phase (N F) of the thermotropic liquid crystal RM374 is ferroelectric [1]. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 309 | Electrophoretic mobility of highly charged macroions in aqueous electrolytes with multivalent coions | Guerrero-Garcia, Guillermo; Gonzalez-Tovar, Enrique | In order to determine if such a dominance can be observed dynamically, in this work we study the electrophoretic mobility of highly charged spherical colloids immersed in several 1:z electrolytes, when the counterions have the same properties. | Session 16: Electrostatic Manipulation of Fluids and Soft Matter |
| 310 | Neural Network Ab-initio Molecular Dynamics (NNAIMD) for Water and Covalent Glasses | Nomura, Ken-ichi; Baradwaj, Nitish; Fukushima, Shogo; Kalia, Rajiv; Krishnamoorthy, Aravind; Mishra, Ankit; Nakano, Aiichiro; Rajak, Pankaj; Shimamura, Kohei; Shimojo, Fuyuki; Vashishta, Priya | In this talk, I will discuss our recent progress and applications to water and medium range order in covalent glasses systems. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 311 | Tensor-Field Molecular Dynamics – A Highly Accurate and Data-Efficient Interatomic Potential from SE(3)-equivariant Graph Neural Networks | Batzner, Simon; Smidt, Tess; Sun, Lixin; Mailoa, Jonathan; Kornbluth, Mordechai; Kozinsky, Boris | We present Tensor-Field Molecular Dynamics (TFMD), a novel Deep Learning Interatomic Potential for accelerating Molecular Dynamics simulations. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 312 | Thermodynamic properties by on-the-fly machine-learned interatomic potentials: thermal transport and phase transitions of zirconia | Verdi, Carla; Karsai, Ferenc; Jinnouchi, Ryosuke; Kresse, Georg | Here we employ a recently developed on-the-fly learning technique based on molecular dynamics and Bayesian regression [1] in order to generate an interatomic potential capable to describe the thermodynamic properties of the prototypical transition metal oxide ZrO 2. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 313 | Neural network molecular dynamics of ferroelectric domain boundary | Aditya, Anikeya; Nomura, Ken-ichi; Linker, Thomas; Kalia, Rajiv; Krishnamoorthy, Aravind; Nakano, Aiichiro; Shimamura, Kohei; Shimojo, Fuyuki; Tiwari, Subodh; Vashishta, Priya | In this study, I will discuss the development of NNAIMD force field to study PTO crystal, along with simulation results on complex DW dynamics using it. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 314 | Accurate and Efficient ML Force Fields for Hundreds of Atoms | Chmiela, Stefan; Vassilev Galindo, Valentin; Sauceda, Huziel; Muller, Klaus-Robert; Tkatchenko, Alexandre | To overcome this limitation, we develop an efficient iterative, parameter-free solver to train symmetric gradient domain machine learning (sGDML) [Chmiela et al., 2018] potentials for systems with several hundred atoms. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 315 | A Fourth-Generation High-Dimensional Neural Network Potential with Accurate Electrostatics Including Non-local Charge Transfer | Finkler, Jonas; Ko, Tsz; Goedecker, Stefan A; Behler, Jorg | The methods significantly improved description of the potential energy surface substantially extends the applicability of modern machine learning potentials. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 316 | BIGDML: Efficient Gradient-Domain Machine Learning Force Fields for Materials | Sauceda, Huziel; Gálvez-González, Luis; Chmiela, Stefan; Paz-Borbón, Lauro; Muller, Klaus-Robert; Tkatchenko, Alexandre | Here we introduce Bravais-Inspired GDML[1,2] (BIGDML) model, with which we are able to construct meV-accurate force fields for materials using a training set with just 10-100 geometries. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 317 | The effects of different exchange and correlation functionals on Neural Networks for water | Pedroza, Luana; Torres, Alberto; Rocha, Alexandre | In this work we obtain neural-network-trained force fields that are accurate at the level of Density Functional Theory (DFT). | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 318 | Quantum parallel algorithm for the thermal canonical ensemble | Iitaka, Toshiaki | In this talk, I propose an algorithm ( https://arxiv.org/abs/2006.14459 ) that is embarrassingly parallel and expected to work extremely efficient on massive parallel classical supercomputers such as Fugaku, where tensor network representation [1] is introduced as the solution of the first difficulty, and quantum parallelization of METTS algorithm [2] using random state method [3] is introduced as the solution of the second difficulty. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 319 | An adaptive-mesh, GPU-accelerated, and optimally error-controlled special relativistic hydrodynamics code | Tseng, Po-Hsun; Schive, Hsi-Yu; Chiueh, Tzihong | An adaptive-mesh, GPU-accelerated, and optimally error-controlled special relativistic hydrodynamics code | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 320 | A Numerical Code for Automated Calculation of Coarse-Grained Potentials using the Iterative Boltzmann Inversion (IBI) Method | Johnson, Lilian; Hoang, T.; Phelan, Frederick | We report here on a software code which automates the development of coarse-grained potentials using IBI. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 321 | Differentiable Molecular Simulations | Wang, Wujie; Axelrod, Simon; Gomez-Bombarelli, Rafael | The applications we present including solving inverse structure elucidation problem from experimental observation and parameterizing control protocols for non-equilibrium chemical dynamics. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 322 | Machine learning dielectric constant of water in a large pressure-temperature range | RUI, HOU; YUHUI, QUAN; Pan, Ding | Here, we built a neural network dipole model, which can be combined with molecular dynamics to compute P-T dependent dielectric properties of water as accurately as first-principles methods but much more efficiently. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 323 | Backmapping of Equilibrated Condensed-Phase Molecular Structures with Generative Adversarial Networks | Stieffenhofer, Marc; Wand, Michael; Bereau, Tristan | In this study we introduce DeepBackmap: A deep neural network based approach to directly predict equilibrated molecular structures for condensed-phase systems. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 324 | Frequency dependence of W made simple using a multi-pole approximation | Leon Valido, Dario; Cardoso, Claudia; Varsano, Daniele; Molinari, Elisa; Ferretti, Andrea | In this work we explore a multi-pole approach for getting an effective representation of W. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 325 | Learning electron densities in condensed-phase space | Lewis, Alan; Grisafi, Andrea; Ceriotti, Michele; Rossi, Mariana | In this work, we present a model that is able to learn and predict the electronic density of diverse materials, ranging from liquids to solid semiconductors and metals. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 326 | Biased, 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 Brownian bridge, and describe how it can be utilized in many areas of polymer physics. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 327 | Flexible Molecules Need More Flexible Machine Learning Force Fields | Vassilev Galindo, Valentin; Cordeiro Fonseca, Grgory; Poltavskyi, Igor; Tkatchenko, Alexandre | To resolve this, we propose moving from learning the entire PES within a single ML model to the employment of local models that are combined into a global force field. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 328 | Network structure of non-equilibrium quantum transport models. | Poteshman, Abigail; Bassett, Lee; Bassett, Danielle | In this work, we construct networks representing the energy landscape of non-equilibrium transport through quantum antidots—an example of an open, many-body quantum system—corresponding to two distinct models of internal quantum states: a single-particle, non-interacting model and a mean-field model including interactions. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 329 | Two-tier machine learning acceleration of molecular dynamics with enhanced sampling: surface reactions and restructuring on metal catalysts | Sun, Lixin; Batzner, Simon; Che, Wei; Lim, Jin Soo; Xie, Yu; Torrisi, Steven; Vandermause, Jonathan; Kozinsky, Boris | To solve this problem, we introduce a two-tier machine learning approach to accelerate MD simulations. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 330 | Generalization of SNAP to arbitrary machine-learning interatomic potentials in LAMMPS | Thompson, Aidan | I will discuss the underlying algorithms and describe some interesting applications. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 331 | Quantum Dynamics Made Fast: Achieving Linear Time-Scaling for Nonequilibrium Green Functions | Schlünzen, Niclas; Joost, Jan-Philip; Bonitz, Michael | Among others, the nonequilibrium Green functions (NEGF) method has proven to be a powerful tool to reliably predict the quantum dynamics, without being limited to 1D or spatially homogeneous systems. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 332 | Modeling the Dynamics of Complex Energy Materials with Machine Learning | Artrith, Nongnuch | Here, I will give an overview of recent methodological advancements of ML potentials based on artificial neural networks (ANNs) [1-5] and applications of the method to challenging materials classes including metal and oxide nanoparticles and amorphous phases. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 333 | Accurate many-body repulsive potentials for density-functional tight binding from deep tensor neural networks | Medrano Sandonas, Leonardo; Stoehr, Martin; Tkatchenko, Alexandre | Hence, we combine DFTB with deep tensor neural networks (DTNN) to maximize the strengths of both approaches. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 334 | Improving Molecular Force Fields Across Configurational Space by Combining Supervised and Unsupervised Machine Learning | Cordeiro Fonseca, Grgory; Poltavskyi, Igor; Vassilev Galindo, Valentin; Tkatchenko, Alexandre | To bypass this issue, we combine unsupervised and supervised ML methods: (I) we cluster CS into subregions similar in terms of geometry and energetics, (II) we iteratively test a MLFF model on each subregion and expand the training set to flatten the prediction accuracy across CS. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 335 | Central Moment Lattice Boltzmann Schemes with Fokker-Planck Guided Collision for Simulation of Multiphase Flows with Surfactant Effects and Turbulence | Schupbach, William; Premnath, Kannan | We present central moment lattice Boltzmann (LB) schemes, whose collision steps are represented by a novel Fokker-Planck (FP) kinetic model, for computations of multiphase hydrodynamics, interface tracking and surfactant evolution. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 336 | Machine learning assisted interatomic and electronic structure models for molecular simulation | Zhang, Linfeng | We introduce a machine learning (ML)-based framework for building interatomic and electronic structure models following two general principles: 1) ML-based models should respect important physical constraints in a faithful and adaptive way; 2) to build truly reliable models, efficient algorithms are needed to explore relevant physical space and construct optimal training data sets. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 337 | WannierBerri code: High performance Wannier interpolation of Berry curvature and related quantities. | Liu, Xiaoxiong; Ghim, Minsu; Lenggenhager, Patrick; Jiménez Herrera, Miguel Ángel; Robredo, Iñigo; Ryoo, Ji Hoon; Lihm, Jae-Mo; Park, Cheol-Hwan; Souza, Ivo; Tsirkin, Stepan | We present WannierBerri (WB) [1] – a new Python code for Wannier interpolation. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 338 | Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carloand Phaseless Auxiliary-Field Quantum Monte Carlo in Solids | Benali, Anouar; Malone, Fionn; Morales, Miguel; Caffarel, Michel; Kent, Paul; Shulenburger, Luke | In this work we assess the feasibility of determining exact total energies for solid state Hamiltonians by studying primitive cells of four representative materials, Al, LiF and Carbon-diamond. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 339 | Prospects and Scaling Properties of Quantum Monte Carlo Forces for Heavier Ions | Tiihonen, Juha; Clay, Raymond; Krogel, Jaron | Here we give an outlook of continuum variational Monte Carlo and diffusion Monte Carlo forces in applications including heavier than usual elements, such as third row transition metals which require the use of pseudopotentials. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 340 | Entanglement transitions as a probe of quasiparticles and quantum thermalization | Lu, Tsung-Cheng; Grover, Tarun | We introduce a diagnostic for quantum thermalization based on mixed-state entanglement. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 341 | MuST: A high performance ab initio framework for the study of disordered structures | Wang, Yang; Eisenbach, Markus; Liu, Xianglin; Karabin, Mariia; Ghosh, Swarnava; Terletska, Hanna; Mondal, Wasim; Tam, Ka-Ming; Zhang, Yi; Chioncel, Liviu; Raghuraman, Vishnu; Widom, Michael; Tian, Fuyang | In this presentation, I will introduce MuST, an open source package designed for enabling first principles investigation of disordered materials. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 342 | A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe and GaSe1-xSx alloys | Wines, Daniel; Saritas, Kayahan; Ataca, Can | We aim to present a terminal theoretical benchmark for pristine monolayer GaSe and alloys, which will aid in the further study of 2D PTMCs and alloys using DMC methods. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 343 | Ensemble Green’s function theory for interacting electrons with degenerate ground states | Linnér, Erik; Aryasetiawan, Ferdi | Rev. B 100, 235106 (2019)] we propose an ensemble Green’s function formalism, based on the von Neumann density matrix approach, for treating the one-electron excitation spectra of a degenerate electronic system. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 344 | Boost all-electron full-potential DFT calculation with the domain specific SIRIUS library. | Zhang, Long; Trickey, Samuel; Cheng, H-P. | We introduce the EXCITING-PLUS(EP) full potential linearized augmented plane wave (FP-LAPW) code interfaced with domain specific SIRIUS library. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 345 | Simulation of Quantum Spin-Liquid Phases with Spectral Methods | Brito, Francisco; Ferreira, Aires | In this work, we combine accurate Chebyshev polynomial expansions [1-3] and thermal pure quantum states (TPQ) [4] to simulate quantum spin models with highly entangled ground states. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 346 | Excited states in variational Monte Carlo using a penalty method | Pathak, Shivesh; Busemeyer, Brian; Rodrigues, Jo?o; Wagner, Lucas | We present an algorithm based on orthogonalization to the ground state that resolves these difficulties in the limit as the wave function parameterization becomes complete. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 347 | Quantum Many-body Eigensolvers with Entanglement Renormalization | Khan, Abid; Yu, Xiongjie; Clark, Bryan; Pekker, David | We provide an approximate algorithm for computing eigenstates of Hamiltonians with hundreds of sites. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 348 | Permutation Matrix Representation Quantum Monte Carlo | Gupta, Lalit; Albash, Tameem; Hen, Itay | We present a quantum Monte Carlo algorithm for the simulation of general quantum and classical many-body models within a single unifying framework. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 349 | Multi-Task Reinforcement Learning for Autonomous Material Design | Rajak, Pankaj | In this talk, I will discuss our recent work on multi-task reinforcement learning (RL) for automated material-discovery with target properties and predictive synthesis of quantum materials. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 350 | Fast Bayesian Force Fields from Active Learning: Application to 2D Material and Substrates | Xie, Yu; Vandermause, Jonathan; Sun, Lixin; Cepellotti, Andrea; Kozinsky, Boris | We present a way to dramatically accelerate Gaussian process models for interatomic force fields based on many-body kernels by mapping both forces and uncertainties onto functions of low-dimensional features. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 351 | Efficient construction of training datasets based on random sampling and structural optimization | Choi, Youngjae; Jhi, Seung-Hoon | We develop a scheme named randomized atomic-system generator (RAG) to produce the training sets that widely cover the potential energy surface by combining the random sampling and structural optimization. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 352 | Data-Driven Interatomic Potentials for Molten Salts | Tovey, Samuel; Holm, Christian | In our work, we have developed an interatomic potential for molten NaCl using Gaussian process regression. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 353 | Design of novel polymer-metal interfaces using first principles-informed artificial intelligence techniques | MA, RURU; Linker, Thomas; Yang, Liqiu; Mishra, Ankit; Kamal, Deepak; Wang, Yifei; Nomura, Ken-ichi; Shimojo, Fuyuki; Nakano, Aiichiro; Kalia, Rajiv; Vashishta, Priya | In this work, we investigate how Aluminum and Boron-Nitride coating affects the charge injection barrier and hot carrier dynamics in various polymer systems. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 354 | Electronic density and atomic forces in solids by plane-wave auxiliary-field quantum Monte Carlo | Chen, Siyuan; Motta, Mario; Ma, Fengjie; Zhang, Shiwei | We present accurate electronic densities and ionic forces in solids. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 355 | A Potential Improvement for Electrostatic Interactions: Constructing A Fluctuating Charge Model for Nucleic Acids | Myers, Christopher; Chen, Alan | As such, we will present our approach to augmenting AMBER based force fields for nucleic acids with the ability to account for polarization. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 356 | Transfer learning of neural network potentials for reactive chemistry | Hu, Quin; 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 17: Emerging Trends in MD Simulations and Machine Learning |
| 357 | Multi-task and Uncertainty Prediction of Polymer Properties with Graph Network | Mishra, Ankit; Rajak, Pankaj; Ramprasad, Rampi; Nakano, Aiichiro; Kalia, Rajiv; Vashishta, Priya | Here, we propose a graph-based Bayesian multi-task learning model to inherently capture the relation between multiple properties for a given polymer candidate. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 358 | Efficient construction of linear models in materials modeling and applications to force constant expansions | Fransson, Erik; Eriksson, Fredrik; Erhart, Paul | In this presentation, we analyze the efficacy and efficiency of several state-of-the-art regression and feature selection methods in the context of FC extraction and the prediction of different thermodynamic properties. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 359 | A Molecular-Dynamicist Walks into an Error Bar: Rigorously Quantifying Uncertainties in Simulations of Transport under Confinement | Wang, Gerald; Li, Yuanhao | In this talk, we highlight this principle in the context of a deceptively straightforward problem, namely, computing the diffusion coefficient of a fluid under nanoscale confinement. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 360 | Applying Neural Networks and Gaussian Process Regression to the Transition Structure Factor | Weiler, Laura; Mihm, Tina; Shepherd, James | We explore two machine learning algorithms for analyzing the transition structure factor based on coupled cluster doubles calculations on the uniform electron gas. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 361 | Maxwell + Polarizable MD multi-scale simulation for vibrational spectroscopy | Yamada, Atsushi | We present a novel computational scheme of classical molecular simulation that is unified with Maxwell’s equations based on a multi-scale model to describe the coupled dynamics of light electromagnetic waves and molecules in crystalline solids [1]. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 362 | 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 two types of systems: homoepitaxial and heteroepitaxial. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 363 | Multiscale reweighted stochastic embedding (MRSE): Deep learning of collective variables for enhanced sampling | Rydzewski, Jakub; Valsson, Omar | We present a new machine learning method called multiscale reweighted stochastic embedding (MRSE) [1] for automatically constructing collective variables (CVs) to represent and drive the sampling of free energy landscapes in enhanced sampling simulations. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 364 | Finite Electron Temperature Density Functional Theory and Neural Network Molecular Dynamics study of Sub Pico-Second Optical Control of Ferroelectric Domains in PbTiO3 based Nanostructuress | Linker, Thomas; Kalia, Rajiv; Nakano, Aiichiro; Nomura, Ken-ichi; Shimojo, Fuyuki; Vashishta, Priya | To study large polar domains common in PbTiO 3 based nanostructures we developed a neural-network force-field model based on ground state DFT and FT-DFT training data. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 365 | A unified Bayesian approach to learning many-body potentials | Vandermause, Jonathan; Kozinsky, Boris | In this talk, we present Bayesian force fields that unite three frameworks—the Atomic Cluster Expansion (ACE), Gaussian Approximation Potentials (GAP), and Spectral Neighbor Analysis Potentials (SNAP)—opening the door to scalable, uncertainty-aware molecular dynamics simulations of complex materials. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 366 | Optimizing Free Energy Estimation with Machine Learning | Wirnsberger, Peter; Ballard, Andrew; Papamakarios, George; Abercrombie, Stuart; Racanière, Sébastien; Pritzel, Alexander; Jimenez Rezende, Danilo; Blundell, Charles | Optimizing Free Energy Estimation with Machine Learning | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 367 | Insights on Bimetallic Surface Dynamics via Automatically Trained Gaussian Process Machine Learning Potentials | Torrisi, Steven; Lim, Jin Soo; Sun, Lixin; Xie, Yu; Vandermause, Jonathan; Kozinsky, Boris | Machine learning force field models enable the study of long time scale molecular dynamics for large systems, but generating and selecting training data used to fit these models is a tedious and challenging task. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 368 | Quantum Monte Carlo of cohesion and excitations in diamond Si: benchmarks | Annaberdiyev, Abdulgani; Wang, Guangming; Mitas, Lubos | We present a study of Si bulk in diamond structure by fixed-node (FN) QMC since systems with Si tend to exhibit some of the smallest FN errors. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 369 | Dynamically consistent coarse-grained models of chemically specific polymer melts via friction parameterization | Johnson, Lilian; Phelan, Frederick | Here, we aim to develop a chemically specific, thermodynamically consistent, and dynamically correct model by combining a conservative potential and a dissipative potential. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 370 | Exploring, fitting, and characterizing the configuration space of materials with multiscale universal descriptors | Bernstein, Noam; Stenczel, Tamas; Csanyi, Gabor | We present heuristics for a universal set of multiscale Smooth Overlap of Atomic Positions (SOAP) descriptors. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 371 | Investigation of global charge distributions for constructing non-local machine learning potentials | Ko, Tsz Wai; Finkler, Jonas; Goedecker, Stefan A; Behler, Jorg | Here we use fourth-generation high-dimensional neural network potentials [3] to illustrate the role of non-local effects and suggest possible improvements for current state-of-the-art MLPs. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 372 | Optimization of the diffusion Monte Carlo nodal surface | McFarland, John; Manousakis, Efstratios | The work presented here explores a novel method that optimizes the location nodal surface from the walker distribution of DMC. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 373 | Orbital optimization in quantum Monte Carlo applied on solids | Luo, Ye | Thus, we enable orbital optimization schemes like rotating an extended set of orbitals and further directly optimizing orbital shapes with much more challenging amount of paramters. | Session 17: Emerging Trends in MD Simulations and Machine Learning |
| 374 | 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 18: Fantastic Polyelectrolytes and How They Behave in Coacervates |
| 375 | Phase Behavior and Viscoelasticity of Polyelectrolyte Coacervates Above the Binodal | Laaser, Jennifer | Here, we exploit this approach to investigate the dynamics of polystyrenesulfonate (PSS)/poly(diallyldimethylammonium chloride) (PDADMAC) coacervates with salt concentrations between 1.2 and 2 M and volume fractions of polymer between 0.1 and 0.25. | Session 18: Fantastic Polyelectrolytes and How They Behave in Coacervates |
| 376 | Entanglements between Polyelectrolytes in Solutions | Lopez, Carlos | Combining viscosity and single-chain diffusion data for semidilute non-entangled data, we show that the Rouse-Zimm model quantitatively describes polyelectrolyte dynamics in this regime. | Session 18: Fantastic Polyelectrolytes and How They Behave in Coacervates |
| 377 | 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 18: Fantastic Polyelectrolytes and How They Behave in Coacervates |
| 378 | Fantastic Viscoelastic Saloplastic | Schlenoff, Joseph | This talk will illustrate the concept of saloplasticity and will show how the “sticky associations” between Pol + and Pol -, which control the viscoelastic behavior of complexes, may be reversibly regulated with salt. | Session 18: Fantastic Polyelectrolytes and How They Behave in Coacervates |
| 379 | Polymer – nanocomposites at rest and under deformation: structure of the nanofillers, conformation of the chains, and related mechanical reinforcement. | Boué, François | We review our work from Laboratory Léon Brillouin, associated groups, and other groups in the world, on the structure of polymer-nanoparticles composites, under deformation, in relation with mechanical properties improvement of plastics. | Session 19: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 380 | X-ray Photon Correlation Spectroscopy Study of Filled Rubber Under Dynamic Strain Reveals New Details of the Connection Between Filler Network Change and Filler Surface Chemistry | Presto, Dillon; Narayanan, Suresh; Moctezuma, Sergio; Sutton, Mark; Foster, Mark | We can explain this behavior by considering the structure and debonding of bound rubber layers. | Session 19: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 381 | Structural emergence, correlations and quantification of dispersion for surface-modified, aggregated, fumed silica in polymer nanocomposites | McGlasson, Alex; Rishi, Kabir; Pallerla, Lahari; Beaucage, Greg; Kuppa, Vikram; Ilavsky, Jan | Structural emergence, correlations and quantification of dispersion for surface-modified, aggregated, fumed silica in polymer nanocomposites | Session 19: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 382 | The effect of surface modification on interfacial properties of polyisoprene/silica systems: an atomistic simulation study | Li, Wei; Bačová, Petra; Jana, Pritam; Burkhart, Craig; Polinska, Patrycja; Harmandaris, Vagelis; Doxastakis, Manolis | In this work, we present an investigation of silane modification effects on polymer interfacial properties using atomistic simulations. | Session 19: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 383 | Microscopic Structure and Dynamics of Attractive Polymer Nanocomposites | Kim, Jihyuk; Faraone, Antonio; Wagner, Norman; Jayaraman, Arthi | Here, silica nanoparticles (SiO 2) in various shapes and sizes are investigated as model attractive PNC using scattering methods and rheology to connect the molecular level structure and dynamics to the macroscopic property. | Session 19: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 384 | Evolution of Nanofiller Microdynamics During Stress Relaxation Revealed by X-ray Photon Correlation Spectroscopy | Foster, Mark; Presto, Dillon; Meyerhofer, John; Narayanan, Suresh; Jan, Ilavsky; Moctezuma, Sergio; Sutton, Mark | Evolution of Nanofiller Microdynamics During Stress Relaxation Revealed by X-ray Photon Correlation Spectroscopy | Session 19: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 385 | Nanoparticle Dispersion and Hierarchical Structure in Polymer Nanocomposites: Insights from Dissipative Particle Dynamics (DPD) Simulation | Gogia, Ashish; Rishi, Kabir; McGlasson, Alex; Beaucage, Greg; Kuppa, Vikram | In this research, we perform Dissipative Particle Dynamics (DPD) simulation of these blends, varying polymer-polymer interaction energy, to understand the hierarchical structure and dispersion over multiple length and timescales. | Session 19: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 386 | A model for equilibrium clustering and its application to multi-hierarchical growth. | Beaucage, Greg; Rishi, Kabir; Mulderig, Andrew; Vogtt, Karsten | Using an equilibrium model, the free energy change associated with clustering can be determined (Vogtt 2019, Mulderig 2019). | Session 19: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 387 | A Coarse-Grained Model of Epoxy Network Polymers for Large Scale Molecular Dynamic Simulations | Hao, Xi; Wen, Chengyuan; Seidel, Gary; Cheng, Shengfeng | A coarse-grained (CG) model is developed to allow large-scale molecular dynamics simulations of epoxy network polymers based on EPON resin 862 and diethyltoluenediamine (DETDA). | Session 19: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 388 | Role of Nanoparticle Self-Assembly on Polymer Spherulitic Growth Kinetics | Altorbaq, Abdullah; Jimenez, Andrew; Pribyl, Julia; Benicewicz, Brian; Muller, Alejandro; Kumar, Sanat | Role of Nanoparticle Self-Assembly on Polymer Spherulitic Growth Kinetics | Session 19: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 389 | Nano-particle dispersion and crystal structure in semi-crystalline polymer nano-composites | Camara, Michael; Beaucage, Greg; Rishi, Kabir; Ilavsky, Jan; Kuzmenko, Ivan; Mehta, Sameer; Keller, Doug | In this study, dispersion is quantified through the use of x-ray scattering on high density polylethylene (HDPE)/N110 carbon black composites produced by different melt mixing techniques. | Session 19: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 390 | 3D Structural Visualization from Polymer Nanocomposite Scattering | Rishi, Kabir; Beaucage, Greg; Mulderig, Andrew; McGlasson, Alex; Kuppa, Vikram; Rackaitis, Mindaugas | 3D Structural Visualization from Polymer Nanocomposite Scattering | Session 19: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 391 | Coarse-grained models for predicting the morphology of polymer nanocomposites containing nanorod fillers | lu, shizhao; wu, zijie; Jayaraman, Arthi | In this talk, we will address this knowledge gap. | Session 19: Hierarchical Structural Emergence in Elastomer Nanocomposites: Dispersion, Dynamics, Structure, Modeling, and Simulation |
| 392 | Design of Complex Biomimetic Nanocomposites: Graph Theory | Kotov, Nicholas | Taking as example the aramid nanofiber composites and organic-inorganic chiral supraparticles, we took a path to relate the essential materials properties to Graph Theory (GT) description of these materials. | Session 20: Highly Loaded and Morphologically Enhanced Polymer Nanocomposites |
| 393 | Polymer Processing at Liquid Crystal-Air Interfaces | Wei, Xiaoshuang; Sbalbi, Nicholas; Bradley, Laura | In this talk, we demonstrate liquid crystal-mediated synthesis and assembly of polymer colloids at liquid crystal-air interfaces. | Session 20: Highly Loaded and Morphologically Enhanced Polymer Nanocomposites |
| 394 | Driving and manipulating polymer degradation in nanocomposites via photothermal heating of the particle | Clarke, Laura | Driving and manipulating polymer degradation in nanocomposites via photothermal heating of the particle | Session 20: Highly Loaded and Morphologically Enhanced Polymer Nanocomposites |
| 395 | Ideas for Creating Impact Resistant Polymeric Materials by Tuning Molecular Topology | Keten, Sinan | In this talk, I will summarize recent advances in computational design of new polymeric materials that make use of nanoscale topologies that result in improved mechanical properties. | Session 20: Highly Loaded and Morphologically Enhanced Polymer Nanocomposites |
| 396 | 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 20: Highly Loaded and Morphologically Enhanced Polymer Nanocomposites |
| 397 | Recent Advances on AI for Polymer Design | De Pablo, Juan | In this work, that question is addressed by relying on simulations of model polymers that include different backbone and side groups to generate a numerical data base of molecules with different sequences. | Session 21: Machine Learning and Data in Polymer Physics |
| 398 | Molecular Simulations Integrated Machine Learning Study of Bottlebrush Polymers | Joshi, Soumil; 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 four different shapes: 1. | Session 21: Machine Learning and Data in Polymer Physics |
| 399 | 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 21: Machine Learning and Data in Polymer Physics |
| 400 | DATA CENTRIC NANOCOMPOSITES DESIGN VIA MIXED-VARIABLE BAYESIAN OPTIMIZATION | Chen, Wei | In this talk, we present a data centric design framework to concurrently identify optimal composition and microstructure using mixed-variable Bayesian Optimization. | Session 21: Machine Learning and Data in Polymer Physics |
| 401 | Polymer Informatics: Current Status & Critical Next Steps | Ramprasad, Rampi | Here, we describe the role played by computational and experimental data generation and capture, polymer fingerprinting, machine-learning based property prediction models, and algorithms for designing polymers meeting target property requirements. | Session 21: Machine Learning and Data in Polymer Physics |
| 402 | Topology-Driven Completion of Chemical Data | Zubarev, Dmitry; Ristoski, Petar | We introduce an approach that identifies lacunae in the chemical data and completes them in a targeted manner. | Session 21: Machine Learning and Data in Polymer Physics |
| 403 | Chemically informed fragment choices to improve the property prediction for polymer systems | Dumi, Amanda; Lambrecht, Daniel | We propose an automatic fragmentation approach in which each fragment is chosen according to quantitative criteria based on electronic-structure information achieving a systematically improvable molecular partitioning. | Session 21: Machine Learning and Data in Polymer Physics |
| 404 | A Machine Learning Approach to the Design of Polymer Electrolyte Membranes | Shen, Kuan-Hsuan; Tran, Huan; Kim, Chiho; Ramprasad, Rampi | Proton exchange membrane fuel cells (PEMFCs) have been the subject of considerable research due to their potential as eco-friendly energy conversion systems. | Session 21: Machine Learning and Data in Polymer Physics |
| 405 | Identifying Accelerated Ageing Pathways for Cross-Linked Polyethylene Pipes Through Machine Learning | Damico, Joseph; Hiles, Melanie; Grossutti, Michael; Wareham, Callum; Dutcher, John | We used these results, together with decision tree and random forest classification algorithms, to identify different modes of pipe degradation and to better understand ageing effects on the long-term stability of PEX pipes. | Session 21: Machine Learning and Data in Polymer Physics |
| 406 | Dielectric properties of polymer nanocomposite interphases from electrostatic force microscopy using machine learning | Gupta, Praveen Kumar; Schadler, Linda; Sundararaman, Ravishankar | In this work, we report a protocol of coupling experimental measurements and numerical simulations of EFM through machine learning to extract interphase dielectric permittivity in tailored silica-based nanocomposites. | Session 21: Machine Learning and Data in Polymer Physics |
| 407 | Secondary structure of very large RNAs via high-throughput oligonucleotide-binding microarrays | Kimchi, Ofer; Garmann, Rees; Chiang, Timothy; Engel, Megan; Manoharan, Vinothan; Brenner, Michael | I will describe how we use the non-equilibrium nature of RNA hybridization as a lens to examine the equilibrium structures of large RNA molecules. | Session 21: Machine Learning and Data in Polymer Physics |
| 408 | Reading-out DNA translocation experiments with (un)supervised Machine Learning | Carral, Ángel; Ostertag, Magnus; Radenovic, Aleksandra; Fyta, Maria | In this work, we train machine learning (ML) models on experimental ionic blockade data from DNA nucleotide translocation through 2D pores of different diameters. | Session 21: Machine Learning and Data in Polymer Physics |
| 409 | Understanding sequence-dependent DNA dynamics through self-associative machine learning and temperature-jump spectroscopy | Jones, Mike; Tokmakoff, Andrei; Ferguson, Andrew; Ashwood, Brennan | In this work, we investigate these dynamics by performing equilibrium coarse-grained simulations of oligonucleotide sequences with varied G:C placement. | Session 21: Machine Learning and Data in Polymer Physics |
| 410 | Machine-guided template-based polymer retrosynthesis planning | Chen, Lihua; Lightstone, Jordan; Ramprasad, Rampi | In this work, several thousands of polymer polymerization paths were manually accumulated from various resources to extract hundreds of synthetic templates and used as a knowledge base. | Session 21: Machine Learning and Data in Polymer Physics |
| 411 | Active Learning of Coarse Grained Models for Free Energy Surfaces | Duschatko, Blake; Vandermause, Jonathan; Molinari, Nicola; Kozinsky, Boris | In the present work, we explore how Gaussian processes can be used in determining the optimal complexity of coarse grained free energy surfaces. | Session 21: Machine Learning and Data in Polymer Physics |
| 412 | An Autonomous Liquid-Handling Platform for ML-Driven Industrial Formulation Discovery | Beaucage, Peter; Martin, Tyler | To enable rational design of these materials, we must leverage theory, simulation, and machine learning (ML) tools to greatly reduce the expense of creating phase diagrams. | Session 21: Machine Learning and Data in Polymer Physics |
| 413 | 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 21: Machine Learning and Data in Polymer Physics |
| 414 | Machine Learning of Phase Transitions and Dynamical Crossovers in Polymers | Patra, Tarak; Bhattacharya, Debjyoti; Bale, Ashwin | We demonstrate this framework for coil to globule transition, crystallization and glass formation during cooling of polymers, and provide new physical insights of these processes. | Session 21: Machine Learning and Data in Polymer Physics |
| 415 | Rheology-Informed Neural Networks (RhINNs) for direct and inverse complex fluid modeling | Mahmoudabadbozchelou, Mohammadamin; Jamali, Safa | We present Rheology-Informed Neural Networks (RhINNs) architectures as alternative platforms to solve systems of Ordinary Differential Equations (ODEs) commonly used in rheological constitutive modeling of complex fluids. | Session 21: Machine Learning and Data in Polymer Physics |
| 416 | Design of Polymers for Energy Storage Capacitors Using Machine Learning and Evolutionary Algorithms | Kern, Joseph; Chen, Lihua; Kim, Chiho; Ramprasad, Rampi | By utilizing a genetic algorithm approach, we have designed hypothetical polymers with bandgaps above 5 eV, glass transition temperatures above 500 K, and dielectric constants above 4 at 100 Hz. | Session 21: Machine Learning and Data in Polymer Physics |
| 417 | Phase diagrams of polymer-containing liquid mixtures with a theory-embedded neural network | Nakamura, Issei | In this talk, we discuss our new built-in function that is constructed through coarse-grained mean-field theory and the scaling laws in polymer physics. | Session 21: Machine Learning and Data in Polymer Physics |
| 418 | Neural Network Prediction of Polymer-Solvent Coexistence Curves | Ethier, Jeffrey; Casukhela, Rohan; Latimer, Josh; Jacobsen, Matthew; Vaia, Richard | Focusing on available data (>2500 cloud points) on polystyrene in various solvents, we examine the precision of upper and lower critical solution co-existence predictions with various feature descriptors. | Session 21: Machine Learning and Data in Polymer Physics |
| 419 | Prediction of Block Copolymer Phase Behavior Using Machine Learning | Rebello, Nathan; Arora, Akash; Lin, Tzyy-Shyang; Av-Ron, Sarah; Olsen, Bradley | Given the challenges in physics-based methods, we develop a purely data-driven model to predict phase behavior for neat diblock copolymers and compare with SCFT. | Session 21: Machine Learning and Data in Polymer Physics |
| 420 | Deep Learning and Self-Consistent Field Theory: A Path Towards Accelerating Polymer Phase Discovery | Xuan, Yao; Delaney, Kris; Ceniceros, Hector; Fredrickson, Glenn | A new framework that leverages data obtained from self-consistent field theory (SCFT) simulations with deep learning to accelerate the exploration of parameter space for block copolymers is presented. | Session 21: Machine Learning and Data in Polymer Physics |
| 421 | Thermal conductivity, heat capacity and speed of sound of epoxy resins | lyu, guangxin; Evans, Christopher; Cahill, David | We established one efficient way (less than 8 minutes for each sample) to measure thermal conductivity, heat capacity and speed of sound of epoxy resin by frequency domain probe beam deflection (FD-PBD) and time domain thermoreflectance (TDTR). | Session 21: Machine Learning and Data in Polymer Physics |
| 422 | Using Machine Learning to Predict the Glass Transition Temperature of Polyimides | Wen, Chengyuan; Liu, Binghan; Wolfgang, Josh; Long, Timothy; Odle, Roy; Cheng, Shengfeng | To expedite the process of discovering new polyimides, an important high-temperature polymer, we apply a machine learning approach to predict their glass transition temperature (T g), which controls their processability and possible temperature window of applications. | Session 21: Machine Learning and Data in Polymer Physics |
| 423 | BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks | Berressem, Fabian; Nikoubashman, Arash | We find that the NNs provide much more accurate results compared to the analytic low-density limit estimate of the second virial coefficient. | Session 21: Machine Learning and Data in Polymer Physics |
| 424 | Data-driven tools to “fingerprint” soft material structuring in complex processing flows | Corona, Patrick; Berke, Barbara; Leal, L. Gary; Liebi, Marianne; Helgeson, Matthew | We introduce a new experimental methodology to “fingerprint” the microstructural response of complex fluids to nearly arbitrary flows and enable an alternative approach of data-driven modeling and design. | Session 21: Machine Learning and Data in Polymer Physics |
| 425 | Gaussian Processes and Deep Learning for Experimental Data | Ushizima, Daniela | This talk will give an introduction to the inner workings of the algorithms, how to use it, and will present a handful of examples. | Session 21: Machine Learning and Data in Polymer Physics |
| 426 | Meta-Reinforcement Learning as the Driver of Data Acquisition in Autonomous Polymer Discovery | Swaminathan, Sarath; Piunova, Victoria; Lionti, Krystelle; Nwabugwu, Chinyere; Sanders, Daniel; Zubarev, Dmitry | We report development of an end-to-end RL approach applied to preparation of spin-on-glasses (SOGs). | Session 21: Machine Learning and Data in Polymer Physics |
| 427 | Rational optimization of drug-membrane selectivity by computational screening | Mohr, Bernadette; Shmilovich, Kirill; Bereau, Tristan; Ferguson, Andrew | Our goal is to find compounds with high selectivity that can act as CL probes. | Session 22: Machine Learning for Biomolecular Design and Simulation |
| 428 | Learning molecular models from simulation and experimental data | Clementi, Cecilia | We present our efforts to bridge these gaps, by combining statistical physics with state-of-the-art machine-learning methods to design optimal coarse models for complex macromolecular systems. | Session 22: Machine Learning for Biomolecular Design and Simulation |
| 429 | Toward Transferable Deep Learning Atomistic Potential for Biomolecular Simulations | Isayev, Olexandr | The new model, dubbed ANI-2x, is trained to sulfur and halogens. | Session 22: Machine Learning for Biomolecular Design and Simulation |
| 430 | Accurate Molecular Polarizabilities with Coupled Cluster Theory and Machine Learning | Yang, Yang; Lao, Ka Un; Wilkins, David; Grisafi, Andrea; Ceriotti, Michele; Distasio, Robert | In this work, we present a benchmark database [1] of highly accurate static dipole polarizability tensors of 7,211 small organic molecules computed using linear response coupled cluster singles and doubles theory (LR-CCSD). | Session 22: Machine Learning for Biomolecular Design and Simulation |
| 431 | Machine Learning on a Quantum Hamiltonian shows that DNA is Much Stretchier than Classical Simulations Suggest | Berryman, Joshua | Thermodynamic calculations are made in explicit water using a machine learning molecular dynamics method, trained on a novel dataset of quantum calculations making an advanced treatment of dispersion interactions. | Session 22: Machine Learning for Biomolecular Design and Simulation |
| 432 | Machine learning for DNA self-assembly: a numerical case study | Appeldorn, Jörn; Nikoubashman, Arash; Speck, Thomas | We study the spontaneous self-assembly of two single-stranded DNA (ssDNA) fragments using the coarse-grained oxDNA2 implementation [1]. | Session 22: Machine Learning for Biomolecular Design and Simulation |
| 433 | Predicting Protein Developability via Convolutional Sequence Representation | Golinski, Alexander; Johnson, Bryce; Laxminarayan, Sidharth; Saha, Diya; Appiah, Sandhya; Hackel, Benjamin; Martiniani, Stefano | In this work, we evaluate the ability of neural networks to learn a developability representation from the HT dataset and transfer the knowledge to predict recombinant expression beyond the observed sequences. | Session 22: Machine Learning for Biomolecular Design and Simulation |
| 434 | Supremum modeling to extend model transferability in systems biology | Petrie, Cody; Anderson, Christian; Transtrum, Mark | I describe an approach to improve the transferablility of these reduced models. | Session 22: Machine Learning for Biomolecular Design and Simulation |
| 435 | Prospective experimental validation of machine learning for biological sequence design | Colwell, Lucy | In this setting, I will discuss model-based optimization approaches that allow us to take advantage of sample inefficient methods and find diverse optimal sequence candidates for experimental evaluation. | Session 22: Machine Learning for Biomolecular Design and Simulation |
| 436 | Recurrent networks for protein structure prediction using Frenet-Serret equations and latent residue representations | Bouatta, Nazim | We use a transfer matrix formalism, which enables reasoning over protein backbones using a discrete version of the Frenet-Serret equations (dFSE) that leverages the fact that protein backbones are intrinsically discrete one-dimensional curves. | Session 22: Machine Learning for Biomolecular Design and Simulation |
| 437 | Multi-fidelity integrated computational-experimental design of self-assembling π-conjugated optoelectronic peptides | Shmilovich, Kirill; Panda, Sayak; Tovar, John D.; Ferguson, Andrew | In this work we employ multi-fidelity Bayesian optimization to fuse experimental and computational datastreams for the design of self-assembling π-conjugated peptides with emergent optoelectronic properties. | Session 22: Machine Learning for Biomolecular Design and Simulation |
| 438 | Decoding the physical principles of biomolecular phase separation | Zhang, Yaojun; Xu, Bin; Weiner, Benjamin; Meir, Yigal; Wingreen, Ned | We combined coarse-grained molecular dynamics simulations and analytical theory to investigate how the macroscopic phase boundaries and physical properties of condensates depend on the microscopic properties of the polymers and the concentration ratio between polymer species. | Session 23: Macromolecular Phase Separation |
| 439 | Reentrant transitions in protein phase-separation: segregation vs. association | Deviri, Dan; Safran, Samuel | We use Flory Huggins theory to predict the phase diagrams of scaffold-client-solvent ternary solutions. | Session 23: Macromolecular Phase Separation |
| 440 | Fusion of Biomolecular Condensates | Ijavi, Mahdiye; Sturzenegger, Flurin; Schuler, Benjamin; Dufresne, Eric | To identify the limitations of this technique, we compare the dynamics of fusion for droplets in contact with a surface to droplets in the bulk of a solution. | Session 23: Macromolecular Phase Separation |
| 441 | Novel “dark state” phosphate cluster formation in aqueous solution | Straub, Joshua; Nowotarski, Mesopotamia; Lu, Jiaqi; Helgeson, Matthew; Jerschow, Alexej; Han, Songi | We present novel studies in which the behavior of phosphates with increasing temperature via 31P NMR exhibit anomalous relaxation, indicating the presence of a novel phosphate state. | Session 23: Macromolecular Phase Separation |
| 442 | Non-equilibrium regulation and organization of transcriptional condensates by RNA synthesis | Shrinivas, Krishna; Henninger, Jonathan; Oksuz, Ozgur; Schede, Halima; Sharp, Phillip; Young, Richard; Chakraborty, Arup | We leverage approaches from non-equilibrium statistical physics and complex coacervates to propose a model by which RNA, the product of gene expression, regulates transcriptional condensate dynamics. | Session 23: Macromolecular Phase Separation |
| 443 | Quantitative Theory for the Diffusive Exchange Dynamics of Liquid Condensates | Hubatsch, Lars; Jawerth, Louise; Love, Celina; Bauermann, Jonathan; Tang, TY; Bo, Stefano; Hyman, Anthony; Weber, Christoph | Using the theory of phase separation we derive a framework that quantitatively captures the diffusive transport of labeled droplet components. | Session 23: Macromolecular Phase Separation |
| 444 | Surface condensation of a pioneer transcription factor on DNA | Morin, Jose; Wittmann, Sina; Choubey, Sandeep; Klosin, Adam; Golfier, Stefan; Hyman, Anthony; Julicher, Frank; Grill, Stephan | Here we investigate the role of DNA in nucleation of condensates, using the pioneer transcription factor KLF-4. | Session 23: Macromolecular Phase Separation |
| 445 | Quantitative phase microscopy enables precise and efficient determination of biomolecular condensate composition | McCall, Patrick; Kim, Kyoohyun; Fritsch, Anatol; Iglesias-Artola, Juan; Jawerth, Louise; Wang, Jie; Ruer, Martine; Poznyakovskiy, Andrey; Peychl, Jan; Guck, Jochen; Alberti, Simon; Hyman, Anthony; Brugués, Jan | Here we combined quantitative phase microscopy and the physics of sessile droplets to measure the shape and composition of individual model condensates. | Session 23: Macromolecular Phase Separation |
| 446 | Elastically limited liquid-liquid phase separation | Ronceray, Pierre; Mao, Sheng; Kosmrlj, Andrej; Haataja, Mikko | We propose simple criteria for which scenario is preferred, introducing a phase diagram controlled by the trade-off between elastic modulus, liquid-liquid surface tension, and liquid-network wetting properties. | Session 23: Macromolecular Phase Separation |
| 447 | Phase separation controlled by molecular transitions | Bartolucci, Giacomo; Adame-Arana, Omar; Zhao, Xueping; Weber, Christoph | Here, we derive a minimal model of a phase-separating ternary mixture where two components can convert into each other. | Session 23: Macromolecular Phase Separation |
| 448 | Liquid condensates increase potency of amyloid fibril inhibitors | Michaels, Thomas; Mahadevan, Lakshminarayanan; Weber, Christoph | Here we study the interplay between protein aggregation, its inhibition and liquid-liquid phase separation. | Session 23: Macromolecular Phase Separation |
| 449 | Characterization of the functional relevance of intranuclear transcription factor aggregates in living fly embryos | Munshi, Rahul; Levo, Michal; Wieschaus, Eric; Gregor, Thomas | Here, we employ live imaging and quantitative analyses in early fly embryos to visualize and characterize such TF aggregates and simultaneously measure target gene activity. | Session 23: Macromolecular Phase Separation |
| 450 | Phase-separated compartments as biochemical reactors | Laha, Sudarshana; Michaels, Thomas; Weber, Christoph | Here, we derive a theoretical framework to study fuel driven chemical reactions in the presence of compartments. | Session 23: Macromolecular Phase Separation |
| 451 | Aging of Protein Condensates | Jawerth, Louise | Here, we present our efforts to quantify these new materials as they age in vitro. | Session 23: Macromolecular Phase Separation |
| 452 | Liquid network connectivity regulates the stability and composition of biomolecular condensates with many components | Espinosa, Jorge; Joseph, Jerelle; Sanchez-Burgos, Ignacio; Garaizar, Adiran; Frenkel, Daan; Collepardo-Guevara, Rosana | Using a minimal coarse-grained model that allows us to simulate thousands of interacting multivalent proteins, we provide predictive rules governing the stability and composition of multicomponent biomolecular condensates. | Session 23: Macromolecular Phase Separation |
| 453 | Sequence dependence of biomolecular condensates | Weiner, Benjamin; Meir, Yigal; Wingreen, Ned | Using lattice-polymer simulations and mean-field theory, we show that the sequence of binding motifs strongly affects a polymer’s ability to phase separate, influencing both phase boundaries and condensate properties (e.g. viscosity and polymer extension). | Session 23: Macromolecular Phase Separation |
| 454 | Guiding growing droplets through the cytoskeleton | Boeddeker, Thomas; Rosowski, Kathryn; Dufresne, Eric | Here, we study the interactions of stress granules, a phase-separated protein-RNA droplet in the cytosol, with the heterogeneous networks of actin and microtubules. | Session 23: Macromolecular Phase Separation |
| 455 | Round Tubulin Droplet Formation in Presence of Cross-linkers | Sahu, Sumon; Ross, Jennifer | Surprisingly, we have observed that tubulin, a well-characterized enzyme that polymerizes into microtubules, can display droplet-like phase separation in the presence of a small molecule crosslinker, Sulfo-SMCC, and a microtubule-associated protein, MAP65. | Session 23: Macromolecular Phase Separation |
| 456 | BIAPSS – comprehensive bioinformatic analysis of liquid-liquid phase separating sequences | Badaczewska-Dawid, Aleksandra Elzbieta; Potoyan, Davit | The bioinformatic analysis provides us with the knowledge about sequence conservation, secondary structure preferences, solvent accessibility, contacts, charge decoration, AA composition, and short linear motifs detection. | Session 23: Macromolecular Phase Separation |
| 457 | Cavitation controls droplet sizes in elastic media | Vidal, Estefania; Zwicker, David | We show that large droplets only form when they fracture the surrounding matrix in a cavitation event. | Session 23: Macromolecular Phase Separation |
| 458 | Hierarchical assembly encodes functional structure within liquid condensates | Bhandari, Kamal; Schmit, Jeremy | We propose a general model in which functional structure can be embedded with a liquid when the molecules assemble hierarchically via interactions that vary widely in affinity. | Session 23: Macromolecular Phase Separation |
| 459 | Systematic investigation of a two-fluid model describing ion-induced volume phase transition in polyelectrolyte gels | Mussel, Matan; Lewis, Owen; Basser, Peter; Horkay, Ferenc | Here we report a systematic investigation of a two-fluid model describing the dynamic response of the coupled components (polymer network, solvent, and charged ions). | Session 23: Macromolecular Phase Separation |
| 460 | Liquid-Liquid Phase Separation of Inorganic Polyphosphate; the Complexities of a Simple Model | Seppala, Hannah; Banerjee, Priya | Here, we will present data depicting the phase behavior of polyP, showing that it forms a wide variety of condensates through liquid-liquid phase separation with numerous cations, including divalent salts, polyamines, and proteins. | Session 23: Macromolecular Phase Separation |
| 461 | Specific recognition and recruitment of client molecules by a liquid phase | Bhandari, Kamal; Schmit, Jeremy | Based on theoretical modeling, we propose that molecules are highly aligned to form zipper structures and these zippers have defects in the bonding structure that allow for the subsequent formation of a network. | Session 23: Macromolecular Phase Separation |
| 462 | Computational modeling of liquid-liquid phase separation and cargo encapsulation in self-assembling microcompartments | Mohajerani, Farzaneh; Sayer, Evan; Neil, Christopher; Inlow, Koe; Hagan, Michael | We develop equilibrium theory and dynamical computational model to describe assembly of a protein shell around cargo and scaffold molecules, with cargo coalescence and encapsulation provided by scaffold-mediated interactions. | Session 23: Macromolecular Phase Separation |
| 463 | ATPase-Dependent Enzyme Activity Modulates the Dynamics of a Model Biological Condensate | Coupe, Sebastian; Fakhri, Nikta | Here, we use the model phase-separating DEAD-box helicase LAF-1. | Session 23: Macromolecular Phase Separation |
| 464 | Finite-size transitions in membranes | Girard, Martin; Bereau, Tristan | In this talk, I will show that by carefully extending the 2D Ising model to N states, finite-size effects drive the system to adopt a critical composition. | Session 23: Macromolecular Phase Separation |
| 465 | Signaling outcomes driven by critical fluctuations | Schaffner, Taylor; Machta, Benjamin | Here we present a model and Monte-Carlo simulation framework for proteins coupled to their surrounding lipid membrane using a modified 2D Ising model. | Session 23: Macromolecular Phase Separation |
| 466 | Gelation and phase separation in LAT membrane complexes | GrandPre, Trevor; Limmer, David | We have developed a particle based reaction diffusion model of LAT that incorporates multivalent bonding and diffusive dynamics to study the kinetics and thermodynamics of condensate formation. | Session 23: Macromolecular Phase Separation |
| 467 | Molecular Model of Multi-Phasic Biomolecular Condensates | Kaur, Taranpreet; Raju, Muralikrishna; Alshareedah, Ibraheem; Davis, Richoo; Potoyan, Davit; Banerjee, Priya | Using a minimalistic system, comprising of a Prion-like disordered polypeptide (PDP), an Arginine-rich disordered polypeptide (RDP), and RNA, we investigate the thermodynamics of multicomponent intracellular phase behavior. | Session 23: Macromolecular Phase Separation |
| 468 | Effects of Membrane-Curvature on Amyloid-Beta Aggregation | Sahoo, Abhilash | In this work, we have explored the effects of membrane curvature on Aβ 16–22 aggregation, using physics-based coarse-grained molecular simulations of model membranes composed of phosphatidylcholine lipids. | Session 23: Macromolecular Phase Separation |
| 469 | Diffusion in a membrane in the presence of immobile obstacles: the role of disorder | Ilow, Nicholas; Slater, Gary | We present a study of transient and steady-state molecular diffusion in two-dimensional ”Fuzzy” systems of immobile obstacles, i.e., systems which bridge the gap between the ideal periodic and random limits. | Session 23: Macromolecular Phase Separation |
| 470 | Towards Understanding Antibiotic Permeation Across The Gram-negative Bacteria Outer Membrane Using Molecular Dynamics Simulations | Deylami, Javad; Chng, Shu Sin; Yong, Ee Hou | To shed light on the energetics of antibiotic permeation across the outer membrane, we employed a molecular dynamics (MD) simulation approach to obtain the free energy profiles as various clinically important antibiotics were pulled across an Escherichia coli outer membrane model. | Session 23: Macromolecular Phase Separation |
| 471 | Miscibility tricritical points in asymmetric lipid bilayers | Wang, Anjiabei; Machta, Benjamin; Graf, Isabella | To investigate the conditions under which such a tricritical point occurs, we consider an Ising-type lattice model with two coupled layers representing the two leaflets of cell membranes. | Session 23: Macromolecular Phase Separation |
| 472 | Interaction and assembly of graphene oxide nano-flakes in lipid membranes | MANDAL, PRIYA; Giri, Rajendra; Bhattacharya, Gourav; Bhattacharyya, Arpan; Roy, Susanta; Murphy, Bridget; Ghosh, Sajal | Interaction and assembly of graphene oxide nano-flakes in lipid membranes | Session 23: Macromolecular Phase Separation |
| 473 | Constructing molecularly-informed field theories from bottom-up coarse-graining: Rethinking how we engineer soft matter formulations | Sherck, Nick; Shen, Kevin; Nguyen, My; Yoo, Brian; koehler, Stephan; Speros, Joshua; Delaney, Kris; Shell, M. Scott; Fredrickson, Glenn | To overcome the weaknesses of both, we use small-scale, atomistic simulations to parameterize the statistical field theory models. | Session 23: Macromolecular Phase Separation |
| 474 | Surface Phases in Polymer Mixtures and Critical Membranes | Rouches, Mason; Veatch, Sarah; Machta, Benjamin | Here we explore the physical underpinnings of these domains. | Session 23: Macromolecular Phase Separation |
| 475 | Chromatin Mechanics Dictates Subdiffusion and Coarsening Dynamics of Embedded Condensates | Lee, Daniel; Wingreen, Ned; Brangwynne, Cliff | Here, we utilize a powerful optogenetic strategy to examine the interplay of droplet coarsening with the surrounding chromatin network. | Session 23: Macromolecular Phase Separation |
| 476 | Quantifying Phase Behavior and Material Properties of Multicomponent Biomolecular Condensates | Pullara, Paul; Alshareedah, Ibraheem; Banerjee, Priya | Here we study how variations in RNA-to-protein stoichiometry modulate the phase behavior and condensed phase fluid dynamics. | Session 23: Macromolecular Phase Separation |
| 477 | What controls failure in ultrathin glassy polymer films? | Bay, R. Konane; Crosby, Alfred | We have developed a method to directly measure the uniaxial stress-strain response of ultrathin glassy polymer films. | Session 24: Mechanics and Dynamics of Polymers Under Confinement |
| 478 | Strain Rate and Thickness Dependences of Elastic Modulus of Free-standing Polymer Nanometer Films | YUAN, Hailin; Yiu, Pak Man; Gu, Qiao; Gao, Ping; Tsui, Ophelia | Strain Rate and Thickness Dependences of Elastic Modulus of Free-standing Polymer Nanometer Films | Session 24: Mechanics and Dynamics of Polymers Under Confinement |
| 479 | Alteration of mechanical properties in polymer films under nanoconfinement | Guo, Yunlong; Bai, Pei; Ma, Mingchao | In this talk, we show that nanoconfinement-induced chain conformations, and entropy-driven (above T g) or energetic-driven deformations (below T g) may account for the controversial results. | Session 24: Mechanics and Dynamics of Polymers Under Confinement |
| 480 | Direct measurement of stress relaxation in polymeric thin films | Ma, Guorong; Galuska, Luke; Zhang, Song; Gu, Xiaodan | In this work, we report the direct measurement of stress relaxation in polymer thin films through both film-on-water and free-standing tensile tests. | Session 24: Mechanics and Dynamics of Polymers Under Confinement |
| 481 | Connecting Morphology to Mechanical Response in Thin Block Copolymer Films | Bukowski, Cynthia; Zhang, Tianren; Riggleman, Robert; Crosby, Alfred | With this chosen system, we can offer direct insight into the structure-property relationships. | Session 24: Mechanics and Dynamics of Polymers Under Confinement |
| 482 | Role of Water on Correlated Structural and Mechanical Response of Water-Supported and Free-Standing Ultrathin Films | Galuska, Luke; Muckley, Eric; Cao, Zhiqiang; Ehlenberg, Dakota; Qian, Zhiyuan; Zhang, Song; Rondeau-Gagne, simon; Phan, Minh; Ankner, John; Ivanov, Ilia; Gu, Xiaodan | Overall, this work establishes a novel technique for measuring the mechanical properties of free-standing thin films and provides an in-depth analysis of the role of the polymer-water interface. | Session 24: Mechanics and Dynamics of Polymers Under Confinement |
| 483 | Chain Entropy and Polymerization Thermodynamics: Quantifying Nanoconfinement Effects | Tian, Qian; Zhai, Chunhao; Simon, Sindee | Here, we exploit the changes in the limiting conversion for nanoconfined free radical polymerization compared to the bulk case in order to determine the chain confinement entropy. | Session 24: Mechanics and Dynamics of Polymers Under Confinement |
| 484 | Examining Correlations Between Density and Dynamics in Thin Polymer Films: Modeling Refractive Index Gradients with Ellipsometry | Han, Yixuan; Roth, Connie | A long standing issue with glassy dynamics in thin polymer films has been the question of whether density and dynamics may be correlated near interfaces. | Session 24: Mechanics and Dynamics of Polymers Under Confinement |
| 485 | Understanding the Failure and Mechanical Properties of Glassy Polymer Thin Films | Zhang, Tianren; Bukowski, Cynthia; Crosby, Alfred; Riggleman, Robert | In this study, we investigate the role of both segmental dynamics and changes in entanglement density on the mechanical response of glassy polymer films under uniaxial tension using molecular dynamics (MD) simulations. | Session 24: Mechanics and Dynamics of Polymers Under Confinement |
| 486 | Interfacial Dynamics Governs the Mechanical Properties of Nanoconfined Glassy Polymers | Xia, Wenjie | Here, we investigate the mechanical properties of free-standing polymer thin films by employing an atomistically informed coarse-grained (CG) modeling approach. | Session 24: Mechanics and Dynamics of Polymers Under Confinement |
| 487 | Probing ‘nanoconfinement’ effects on Tg of high-molecular-weight chains via molecular simulation | van Staden, Marcelle; Ghanekarade, Asieh; Simmons, David | In an effort to provide insight into this question, here we report on of simulations of glass formation in bead-spring polymer films comprised of high-molecular-weight entangled chains. | Session 24: Mechanics and Dynamics of Polymers Under Confinement |
| 488 | 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 24: Mechanics and Dynamics of Polymers Under Confinement |
| 489 | Correlated Dilution of Filamentous Networks Leads to Reentrant Rigidity Percolation | Michel, Jonathan; Wyse Jackson, Thomas; von Kessel, Gabriel; Bonassar, Lawrence; Cohen, Itai; Das, Moumita | We again find a peak in the measure of non-affinity of network displacement to coincide with rigidity percolation, but observe that this peak becomes higher and broader with increasing correlation. | Session 25: Mechanics of Cells and Tissues |
| 490 | Detecting force transmission pathways in 3D fibrin networks | Hu, Qingda; Botvinick, Elliot | Here we detect which fibers respond to an applied force using fluorescence confocal microscopy and optical tweezers in a 3D fibrin hydrogel. | Session 25: Mechanics of Cells and Tissues |
| 491 | Rigidity and fracture of biopolymer double networks | Lwin, Pancy; Sindermann, Andrew; Sutter, Leo; Wyse Jackson, Thomas; Cohen, Itai; Bonassar, Lawrence; Das, Moumita | We study a model that combines two structure-function frameworks – a double network (DN) made of a stiff network and a flexible network, and rigidity percolation theory. | Session 25: Mechanics of Cells and Tissues |
| 492 | Optimal elasticity of biological networks | Ronellenfitsch, Henrik | Inspired by the hierarchically organized scaffolding networks found in plant leaves, here we model networks of bending beams that capture the discrete and non-uniform nature of natural materials. | Session 25: Mechanics of Cells and Tissues |
| 493 | Mechanobiology of hyaluronan-rich glycocalyx: How do giant polymers modulate cell adhesion. | Jing, Yu; Cohen, Shlomi; Faubel, Jessica; Wei, Wenbin; Curtis, Jennifer | To examine the physical role of HA glycocalyx, we developed a biomimetic glycocalyx consisting of a microns-thick hyaluronan polymer brush. | Session 25: Mechanics of Cells and Tissues |
| 494 | Role of cellular rearrangement time delays on the rheology of vertex models for confluent tissues | Erdemci-Tandogan, Gonca; Manning, M. Lisa | In this work, we incorporate this idea by augmenting vertex models to require a fixed, finite time for T1 transitions, which we call the “T1 delay time”. | Session 25: Mechanics of Cells and Tissues |
| 495 | A Rigidity Percolation Framework to Understand How Biologically Induced Changes in Constituent Composition Alter Cartilage Shear Mechanics | Wyse Jackson, Thomas; Michel, Jonathan; Lwin, Pancy; Bartell, Lena; Fortier, Lisa; Das, Moumita; Bonassar, Lawrence; Cohen, Itai | We present experiments and theory in support of a rigidity percolation framework that explains how the shear properties of cartilage depend on the concentrations of both constituents. | Session 25: Mechanics of Cells and Tissues |
| 496 | Variations in the extensibility of fibrin fibers | Helms, Christine | We found that conditions during fiber formation play a significant role in fibrin extensibility. | Session 25: Mechanics of Cells and Tissues |
| 497 | Membrane deflection due to ultrasound results in cellular depolarization | Vasan, Aditya; Orosco, Jeremy; Magaram, Uri; Ramirez, Mark; Chalasani, Sreekanth; Friend, James | We have developed a model that predicts membrane deflection due to an ultrasound stimulus, and verified the results of this model with novel measurements of the membrane’s motion using high-speed digital holographic microscopy. | Session 25: Mechanics of Cells and Tissues |
| 498 | Real-time imaging of fibrin-bead networks under compression | Carroll, Bobby; Patteson, Alison | Here, we develop a custom compression device that allows for real-time imaging of the local micro-structure in the fibrin-bead network. | Session 25: Mechanics of Cells and Tissues |
| 499 | Viscoelastic properties of tissues in the vertex model | Tong, Sijie; Singh, Navreeta; Sknepnek, Rastko; Kosmrlj, Andrej | It was previously demonstrated that the vertex model can describe both the solid- and fluid-like behavior by tuning the target cell-shape parameter p 0=P 0/sqrt[A 0], where P 0 and A 0 are the preferred perimeter and area of cells, respectively. | Session 25: Mechanics of Cells and Tissues |
| 500 | Simulations predict water mobility and ion rejection in biomimetic pore membranes | Kali, Ritwick; Andini, Erha; Milner, Scott | In this work, we simulate peptide appended pillar[5]arene (PAP[5]) pore molecules embedded in polybutadiene-polyethylene oxide (PB-PEO) membranes, which imitate aquaporin water channels in cell membranes. | Session 26: Membrane-Based Separation Processes |
| 501 | Backbonding Contributions to Small Molecule Adsorption in a CuI-Containing Porous Framework for Gas Separations | Su, Gregory; Wang, Han; Barnett, Brandon; Long, Jeffrey; Prendergast, David; Drisdell, Walter | We use in situ near edge X-ray absorption fine structure spectroscopy coupled with theory to examine several gases expected to bind to the open Cu I sites via different electronic interactions, including σ-donation and π-backbonding. | Session 26: Membrane-Based Separation Processes |
| 502 | Elucidating the Network Structure and Transport Properties of Lignin-Poly(vinyl alcohol) Composites Hydrogels Containing Fractionated Lignins | Gregorich, Nicholas; Tindall, Graham; Martin, Tyler; Mark, Thies; Davis, Eric | The network structures of the hydrated composites were characterized via small angle neutron scattering where a Modified Lorentzian Power Law model was used to obtain correlation lengths for the composite hydrogels. | Session 26: Membrane-Based Separation Processes |
| 503 | Understanding Gas Transport in Polymer-grafted Nanoparticle Membranes | Tannenbaum, Robert; Jhalaria, Mayank; Ruzicka, Eric; Benicewicz, Brian; Kumar, Sanat | This work investigates macroscopic manifestations of this microscopic gas transport mechanism in grafted nanoparticle systems. | Session 26: Membrane-Based Separation Processes |
| 504 | Connecting Solute Diffusion to Pore Morphology in Self-Assembled Triblock Copolymer Membranes | Cooper, Anthony; Howard, Michael; Delaney, Kris; Kadulkar, Sanket; Fredrickson, Glenn; Ganesan, Venkatraghavan; Truskett, Thomas | Here, we generate equilibrium and nonequilibrium ABC triblock copolymer morphologies using self-consistent field theory (SCFT) and use them in a kinetic Monte Carlo (kMC) model for solute diffusion. | Session 26: Membrane-Based Separation Processes |
| 505 | A top-down and bottom-up strategy to generate free volume for membrane-based gas separations | Smith, Zachary; Mizrahi Rodriguez, Katherine; Lin, Sharon; Benedetti, Francesco | This presentation will describe two alternative strategies to generate high free volume polymers. | Session 26: Membrane-Based Separation Processes |
| 506 | Emerging slow dynamics of collapsed polymers flowing through porous media | Chen, Hsieh; Poitzsch, Martin | Using hydrodynamic simulations, we examine the behavior of single polymers flowing through model three-dimensional porous media (face-centered cubic close-packed colloidal crystal), where we observed that solvent properties and flow rates play an import role for polymer transport. | Session 26: Membrane-Based Separation Processes |
| 507 | Dual Channel Ionic Transport in Conducting Polymers Influence by Hydrophobicity | Khan, Tamanna; McAfee, Terry; Ferron, Thomas; Collins, Brian | Here we show that the faster ion mobility occurs in a PSS-rich top layer. | Session 26: Membrane-Based Separation Processes |
| 508 | Isoporous membranes with tunable size and surface via ALD | Zhang, Zhenzhen; Simon, Assaf; Abetz, Clarissa; Segal-Peretz, Tamar; Abetz, Volker | In this study, we aim to tailor the size and chemistry of BCP based UF membranes by selectively growing metal oxides inside the pores. | Session 26: Membrane-Based Separation Processes |
| 509 | Origins of Permselectivity in Lithium/Sodium Reverse-Selective 12-crown-4 Ether Functionalized Polymer Membranes | Zofchak, Everett; Wheatle, Bill; Zhang, Zidan; Freeman, Benny; Ganesan, Venkatraghavan | Using atomistic molecular dynamics simulations, we reveal that this selectivity is due to strong interactions between sodium ions and 12-crown-4. | Session 26: Membrane-Based Separation Processes |
| 510 | Extracting Free Energy Landscapes using Markov State Models | Amorim, Pedro; Phillip, William; Whitmer, Jonathan | Markov state models (MSMs) have found widespread use in interpreting conformation changes of proteins and understanding the complex molecular rearrangements necessary for drug delivery. | Session 26: Membrane-Based Separation Processes |
| 511 | Effect of structure of poly(ionic liquids)-based membrane on gas transport | Jeong, Seung Pyo; bocharova, Vera; Sokolov, Alexei | Mechanical studies were performed to understand gas transport. | Session 26: Membrane-Based Separation Processes |
| 512 | Development of All-Cellulose Ultrafiltration Membranes for High-performance Wastewater Treatment | Yang, Mengying; Lotfikatouli, Sarah; Mao, Xinwei; Hsiao, Benjamin | In this study, we prepared water-resistant but super hydrophilic all-cellulose membranes with high porosity (~80%). | Session 26: Membrane-Based Separation Processes |
| 513 | How does a glass become a supercooled liquid? Extreme conditions yield new perspectives | Gonzalez-Silveira, Marta; VILA COSTA, ANA; Rodriguez, Marta; Rodriguez-Viejo, Javier | We present here experimental results on the bulk transformation of vapor deposited glasses of different stabilities, showing how the growth of these more mobile regions plays an important role in the softening process in all cases. | Session 27: Molecular Glasses |
| 514 | On the Allowable or Forbidden Nature of Vapor-Deposited Glasses | Wang, Zhe; 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 27: Molecular Glasses |
| 515 | Glasses Denser than Supercooled Liquid | Jin, Yi; Zhang, Aixi; Govind, Shivajee; Wolf, Sarah; Moore, Alex; Arabi Shamsabadi, Ahmad; Fakhraai, Zahra | Here, we report that thin vapor-deposited films of N, N’-diphenyl- N, N’-bis(3-methylphenyl)-1,1′-biphenyl-4,4′-diamine (TPD) have densities that exceed their corresponding SCL density by as much as 3%. | Session 27: Molecular Glasses |
| 516 | Multiple glass transitions in Freon 113 vapor-deposited orientational glasses | VILA COSTA, ANA; Ràfols Ribé, Joan; Gonzalez-Silveira, Marta; Lopeandía, Aitor; Tamarit, Josep Lluís; Rodríguez Viejo, Javier | In this work, we study the multiple transitions in Freon 133 (1,1,2-trichlorotrifluorethane) vapor-deposited films grown at deposition temperatures ranging from 50 to 120K, well above and below the glassy crystal to plastic crystal transition temperature (T gr=72K). | Session 27: Molecular Glasses |
| 517 | Stable polystyrene glasses through PVD and UV radiation | Yin, Junjie; Raegen, Adam; Forrest, James | In this study, we use them as a starting point and extend our capacity to make high molecular weight polystyrene stable glasses. | Session 27: Molecular Glasses |
| 518 | Specific heat at low temperatures of ultrastable glasses of TPD | Moratalla, Manuel; Rodriguez-Lopez, Marta; Rodriguez-Tinoco, Cristian; Rodriguez-Viejo, Javier; Jimenez-Rioboo, Rafael; Ramos, Miguel | We aim at comparing its behavior at low temperatures to that of its conventional glass and crystalline states. | Session 27: Molecular Glasses |
| 519 | 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 27: Molecular Glasses |
| 520 | 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 27: Molecular Glasses |
| 521 | Improved Mechanical Properties of Organic Stable Glasses by Nanoindentation | Wolf, Sarah; Fulco, Sage; Zhang, Aixi; Jin, Yi; Govind, Shivajee; Zhao, Haoqiang; Walsh, Patrick; Turner, Kevin; Fakhraai, Zahra | Using a temperature gradient for high-throughput acquisition of data, and nanoindentation for investigation of mechanics, we find that accurate determination of these properties requires a careful approach due to surface detection error. | Session 27: Molecular Glasses |
| 522 | The Role of Intramolecular Relaxation in the Stability, Optical Birefringence, and Structural Anisotropy of Vapor Deposited Glasses | Zhang, Aixi; Zhao, Haoqiang; Wolf, Sarah; Govind, Shivajee; Jin, Yi; Moore, Alex; Riggleman, Robert; Walsh, Patrick; Fakhraai, Zahra | Here, we choose two molecules: α,α-A and α,α-Phen, which differ by a substituent, anthracenyl (A) versus phenanthrenyl (Phen), on the 3,5-di(naphthalen-1-yl)benzene moiety (diarylbenzene). | Session 27: Molecular Glasses |
| 523 | Influence of isomeric ratio on stable glass forming ability and secondary relaxations in vapor-deposited mixtures of cis/trans-decahydroisoquinoline | Kasting, Benjamin; Tracy, Megan; Gabriel, Jan; Guiseppi-Elie, Anthony; Richert, Ranko; Ediger, Mark | Here, we use in situ AC nanocalorimetry and interdigitated electrode broadband dielectric spectroscopy to explore the effect of varying the ratio of cis/trans isomers in vapor-deposited glasses of decahydroisoquinoline (DHIQ). | Session 27: Molecular Glasses |
| 524 | Ultrastable Polymer Glass | Raegen, Adam; Yin, Junjie; Zhou, Qi; Forrest, James | We report the preparation and characterization of stable glasses of polymers (polystyrene and poly (methyl methacrylate) prepared by physical vapour deposition. | Session 27: Molecular Glasses |
| 525 | Anisotropy and Anharmonicity in Polystyrene Stable Glass | Raegen, Adam; Zhou, Qi; Yin, Junjie; Forrest, James | We have used spectroscopic ellipsometry to characterize the anisotropy in stable polymer glasses prepared by physical vapour deposition. | Session 27: Molecular Glasses |
| 526 | 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 28: Molecular Glasses and Liquids |
| 527 | Probing the Dynamics of Molecular Stable Glasses Using Solvent Vapor Annealing with In-situ Ellipsometry | Govind, Shivajee; Zhang, Aixi; Jin, Yi; Wolf, Sarah; Fakhraai, Zahra | We introduce a novel and indirect method of measuring the dynamics of SGs using solvent vapor annealing (SVA), combined with in-situ ellipsometry. | Session 28: Molecular Glasses and Liquids |
| 528 | The role of the free surface state in the formation of simulated physically vapor deposited glasses | Moore, Alex; Jin, Yi; Zhang, Aixi; Govind, Shivajee; Wolf, Sarah; Zhao, Haoqiang; Walsh, Patrick; Fakhraai, Zahra; Riggleman, Robert | In this work, we use molecular dynamics simulations to study a coarse-grained model glass-former based on the molecule 9-(3,5-di(naphthalen-1-yl)phenyl)anthracene (α,α-A), within which we vary the strength of the dihedral potential on the respective side-groups to systematically study the effects of intramolecular degrees of freedom on molecular packing. | Session 28: Molecular Glasses and Liquids |
| 529 | Simulating PVD Glass: Over What Length Scale Does an Inorganic Substrate Perturb the Structure of a Glassy Organic Semiconductor? | DENG, CHUTING; Bagchi, Kushal; Bishop, Camille; Jackson, Nicholas; Ediger, Mark; De Pablo, Juan | Here, we combine coarse-grained molecular dynamics (MD) simulation and experiments to study the molecular structures at the buried interfaces of PVD glass of an organic semiconductor, DSA-Ph (1,4-di-[4-(N,N-diphenyl)amino]styrylbenzene), on different substrates. | Session 28: Molecular Glasses and Liquids |
| 530 | Aging dynamics in a model polymeric glass-former far from equilibrium | Jaeger, Tamara; Simmons, David | Below T A, the we find that the timescale for aging in overdense glasses can be predicted with zero parameters from equilibrium behavior via an Arrhenius interpolation between T A and the temperature of departure from equilibrium, again identifying T A as key to understanding the nature of glasses. | Session 28: Molecular Glasses and Liquids |
| 531 | Structural signature of super-Arrhenian behavior | Caruthers, James; Yungbluth, Jack; Savoie, Brett; Medvedev, Grigori | In this communication we report on a promising candidate for a structural feature that correlates with the emergence of super-Arrhenian behavior in glass forming materials. | Session 28: Molecular Glasses and Liquids |
| 532 | Microscopic origin of excess wings in the relaxation spectra of deeply supercooled liquids | Scalliet, Camille; Guiselin, Benjamin; Berthier, Ludovic | We devise a simple model based on these observations, and successfully reproduce the qualitative shape of dielectric loss spectra, including the excess wing. | Session 28: Molecular Glasses and Liquids |
| 533 | Dynamics of machine-learned softness in supercooled liquids | Ridout, Sean; Liu, Andrea | Here we develop a phenomenological model for how the softness of particles evolves in time in and out of equilibrium. | Session 28: Molecular Glasses and Liquids |
| 534 | Jump-Precursor State and a Lengthening Rate-Exchange Time in the Crossover Region of Supercooled o-Terphenyl | Kaur, Harveen; Berg, Mark | The same methods applied to single-molecule data [Phys. | Session 28: Molecular Glasses and Liquids |
| 535 | Development of Coarse-Grained Models for Glass Forming Liquids | Yungbluth, Jack; Savoie, Brett; Caruthers, James; Medvedev, Grigori | In this paper we report on the development of molecular models which are simple enough for fast simulations, but that also possess stable super-cooled liquid and crystalline phases. | Session 28: Molecular Glasses and Liquids |
| 536 | Are Collective Relaxation Events in Liquids and Glass Bosonic in Nature? | Cicerone, Marcus | We will present evidence through the temperature dependence of Φ_0 that these fundamental relaxation events (upon which all other relaxation events are built) are bosonic excitations in the liquid or glass. | Session 28: Molecular Glasses and Liquids |
| 537 | A Simple New Way to Account for Free Volume in Glassy Dynamics: Model-Free Estimation of the Close-Packed Volume from PVT Data | White, Ronald; Lipson, Jane E | We explained this behavior mechanistically through the cooperative free volume rate model (CFV). | Session 28: Molecular Glasses and Liquids |
| 538 | Connection between liquid and glassy states in water | Martelli, Fausto; Leoni, Fabio; Sciortino, Francesco; Russo, John | Here, we develop a Neural Network scheme capable of discerning local structures beyond tetrahedrality. | Session 28: Molecular Glasses and Liquids |
| 539 | Mechanisms of Diffusive Charge Transport in Redox-Active Polymer Solutions | Bello, Liliana; Sing, Charles | We use simulations and theory to show how a variety of molecular charge transport mechanisms affect diffusive motion in RAP solutions. | Session 29: Molecular and Ion Transport in Polymers |
| 540 | Li+ Ion Migration in Polymer Electrolytes: How Coordination Effects Control Li+ Transport Mechanisms | Schönhoff, Monika; Rosenwinkel, Mark; Andersson, Rassmus; Mindemark, Jonas | To shed light on the influence of the coordination properties of different polymer architectures and to identify their influence on Li ion transport, we compare PEO, poly(ε-caprolactone) (PCL), poly(trimethylene carbonate) (PTMC), and a PCL-co-PTMC random co-polymer, combined with the Lithium salt LiTFSA at varying Li +:monomer ratio r. Employing multinuclear Pulsed-Field-Gradient (PFG)-NMR diffusion, we obtain ion-specific transport information. | Session 29: Molecular and Ion Transport in Polymers |
| 541 | Understanding the Effect of Permanent Crosslinks in Dense Polymer Networks on Probe Diffusion | Sheridan, Grant; Evans, Christopher | Understanding the Effect of Permanent Crosslinks in Dense Polymer Networks on Probe Diffusion | Session 29: Molecular and Ion Transport in Polymers |
| 542 | Dissociation of Lithium Salt in Block Copolymer | Kim, Kyoungmin; Kuhn, Leah; Alabugin, Igor; Hallinan, Daniel | In this study, the interaction between lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and polystyrene (PS) – poly(ethylene oxide) (PEO) diblock copolymer was investigated using Fourier transform infrared (FTIR) spectroscopy and density functional theory (DFT) simulation. | Session 29: Molecular and Ion Transport in Polymers |
| 543 | Role of Zwitterion Addition on Ion Conduction in Polymer Electrolytes | Mei, Wenwen; Bostwick, Joshua; Hickey, Robert; Colby, Ralph | We find that addition of zwitterions to a model single-ion conducting polymer significantly increased the dielectric constant and slightly increased T g. Consequently, ionic conductivity increased despite the increase of T g. | Session 29: Molecular and Ion Transport in Polymers |
| 544 | Ion Mobilities, Transference Numbers and Inverse Haven Ratios of Polymeric Ionic Liquids | Zhang, Zidan; Wheatle, Bill; Krajniak, Jakub; Keith, Jordan; Ganesan, Venkatraghavan | In contrast to expectations, we demonstrate that the inverse Haven ratio increases with increasing degree of polymerization ( N) and then decreases at larger N. For a fixed center of mass reference frame, we demonstrate that such results arise as a consequence of the strong cation-cation correlated motions which exceed (in magnitude) the self-diffusivity of cations. | Session 29: Molecular and Ion Transport in Polymers |
| 545 | Probing ion diffusion in chemically amplified resists through experiments and atomistic simulations | Bottoms, Christopher; Terlier, Tanguy; Stein, Gila; Doxastakis, Manolis | We present a concerted experimental and computational effort to examine diffusion of an inert catalyst analogue (a cation-anion pair) in the protected and deprotected states of a model terpolymer resin. | Session 29: Molecular and Ion Transport in Polymers |
| 546 | Ion co-transport with alcohol in cation exchange membranes | Kim, Jung Min; Beckingham, Bryan | Here, we investigate the transport behavior of Nafion® 117 and PEGDA-AMPS cation exchange membranes to co-ion (formate or acetate) and alcohol (methanol and ethanol), where we observe an increase in both formate and acetate permeability in co-permeation with either methanol or ethanol. | Session 29: Molecular and Ion Transport in Polymers |
| 547 | Surface-Induced Ordering Depresses Through-Film Ionic Conductivity in Lamellar Block Copolymer Electrolytes | Coote, Jonathan; Kinsey, Thomas; Street, Dayton; Kilbey, S.; Sangoro, Joshua; Stein, Gila | This work hypothesizes that structural anisotropy is a consequence of surface-induced ordering, where preferential adsorption of one block at the electrode drives a short-range stacking of the lamellae. | Session 29: Molecular and Ion Transport in Polymers |
| 548 | Solvent Effects on the Transference Number of Dilute Polyelectrolyte Solutions | Lytle, Tyler; Yethiraj, Arun | Our work uses molecular dynamics simulations of coarse-grained polymer models to elucidate how chain length and solvent type affect the ion transference number in solution. | Session 29: Molecular and Ion Transport in Polymers |
| 549 | Understanding Gas Transport in Polymer-Grafted Nanoparticle Assemblies | Kumar, Sanat | For a given NP radius and grafting density in the dense brush regime we find that gas permeabilities display a maximum as a function of the graft chain molecular weight. | Session 29: Molecular and Ion Transport in Polymers |
| 550 | Mesoatomic distortions and subdomain morphology in DG and DD networks | Thomas, Edwin; Feng, Xueyan; Burke, Christopher; Reddy, Abhiram; Grason, Gregory | Mesoatomic distortions and subdomain morphology in DG and DD networks | Session 30: Morphology Characterization: Frontier of Scattering and Microscopy |
| 551 | Atomic-scale imaging of the effect of side-chain chemistry on the crystal motifs in polypeptoid nanosheets | Seidler, Morgan; Li, Nan; Xuan, Sunting; Zuckermann, Ronald; Prendergast, David; Jiang, Xi; Balsara, Nitash | Atomic-scale imaging of the effect of side-chain chemistry on the crystal motifs in polypeptoid nanosheets | Session 30: Morphology Characterization: Frontier of Scattering and Microscopy |
| 552 | Three-dimensional Cryogenic Electron Microscopy Imaging of Two-dimensional Polymer Crystals | Jiang, Xi; Xuan, Sunting; Li, Nan; Prendergast, David; Zuckermann, Ronald; Balsara, Nitash; Downing, Kenneth | We introduce a novel composite holey gold support that prevents cryo-crinkling and reduces beam-induced motion of two-dimensional specimens. | Session 30: Morphology Characterization: Frontier of Scattering and Microscopy |
| 553 | Combining Advanced Experimental Methods to Characterization of Polymer Nanocomposites | Winey, Karen | We apply ion beam methods (elastic recoil detection and Rutherford backscattering) and single particle tracking methods, as well as more accessible methods such as temperature-modulated DSC and broadband dielectric spectroscopy methods, to probe the molecular weight dependence of the polymer and nanoparticles are revealed for nanoparticles of various sizes and nanoparticle-polymer interactions. | Session 30: Morphology Characterization: Frontier of Scattering and Microscopy |
| 554 | 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 30: Morphology Characterization: Frontier of Scattering and Microscopy |
| 555 | Update on resonant tender x-rays scattering user programm at the Soft Matter Interfaces beamline at NSLS II | Freychet, Guillaume; Zhernenkov, Mikhail | Update on resonant tender x-rays scattering user programm at the Soft Matter Interfaces beamline at NSLS II | Session 30: Morphology Characterization: Frontier of Scattering and Microscopy |
| 556 | Quantification of flow-induced phase separation in polymer blends by small-angle neutron scattering | Wang, Yangyang; Wang, Weiyu; Hong, Kunlun; Liu, Yun | The methodology described in this work provides a concrete venue for quantitative studies of phase transitions of polymeric fluids under deformation and flow via small-angle scattering techniques. | Session 30: Morphology Characterization: Frontier of Scattering and Microscopy |
| 557 | Computational Reverse Engineering Analysis of Scattering Experiments (CREASE) on Amphiphilic Block Polymer Solutions | Wessels, Michiel; Jayaraman, Arthi | In this talk we will present the extension of a recently developed Computational Reverse-Engineering Analysis for Scattering Experiments (CREASE) approach to analyze spherical, cylindrical, fibrillar, and elliptical cylinder assembled structures in amphiphilic block copolymer solutions. | Session 30: Morphology Characterization: Frontier of Scattering and Microscopy |
| 558 | Polymer morphology measurement by Polarized Resonant Soft X-ray Scattering | DeLongchamp, Dean | 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 30: Morphology Characterization: Frontier of Scattering and Microscopy |
| 559 | Label-free characterization of aqueous micelle nanostructure, chemistry, and dynamics via in-situ RSoXS | Collins, Brian; McAfee, Terry; Ferron, Thomas; Cordova, Isvar; Pickett, Phillip; McCormick, Charles; Wang, Cheng | Here we demonstrate a novel technique capable of such measurements based on resonant soft X-ray scattering (RSoXS), which uniquely probes organic materials using their intrinsic chemical bonds rather than laborious and disruptive labeling. | Session 30: Morphology Characterization: Frontier of Scattering and Microscopy |
| 560 | Self-assembly of Frank-Kasper Phases in Conformationally Asymmetric Fluorinated Block Copolymers | Jeon, Seungbae; Jun, Taesuk; Jo, Seongjun; ahn, Hyungju; Lee, Byeongdu; Ryu, Du Yeol | Theoretical and experimental studies have revealed that conformational asymmetry ( ε) of the different blocks provides a key mechanism to stabilize the FK σ and A15 phases between hexagonally packed cylinder (HEX) and body centered cubic (BCC) phases in block copolymers (BCPs) self-assembly. | Session 30: Morphology Characterization: Frontier of Scattering and Microscopy |
| 561 | Disordered micelle regime for conformationally asymmetric sphere-forming diblock copolymers | Cheong, Guo Kang; Dorfman, Kevin | We examined the structure of the disordered state through both real space method and its structure factor. | Session 31: Non-Equilibrium and Process-Dependent Mesoscale Structures of Polymeric Compounds |
| 562 | Structure Analysis of Spherical Block Copolymer Micelles using Inverse Fourier Transform Method | Lee, Sangwoo; Chen, Liwen | Structure Analysis of Spherical Block Copolymer Micelles using Inverse Fourier Transform Method | Session 31: Non-Equilibrium and Process-Dependent Mesoscale Structures of Polymeric Compounds |
| 563 | Effects of trace water on the self-assembly kinetics and nanoscale structure of sulfonated block copolymers during solution processing | Madathil, Karthika; Lantz, Kayla; Stefik, Morgan; Stein, Gila | In this work, we examine (1) the structure of an SBC in an organic solvent mixture with varying molar ratios of water to sulfonic acid (λ); and (2) the morphology of the corresponding solvent-cast films. | Session 31: Non-Equilibrium and Process-Dependent Mesoscale Structures of Polymeric Compounds |
| 564 | Nonsolvent Induced Phase Separation in Polymer Droplets | Tree, Douglas; Alhasan, Rami; Wilcoxson, Tanner; Banks, Dakota | 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 31: Non-Equilibrium and Process-Dependent Mesoscale Structures of Polymeric Compounds |
| 565 | Process-directed self-assembly of copolymer materials | Mueller, Marcus | The talk will discuss computational challenges for predicting the kinetics of process-directed self-assembly of copolymers by particle-based and continuum models [2-5] such as the coupling between the time evolution of the morphology and the underlying diffusive dynamics of the copolymers [4,5], and the role of nonequilibrium molecular conformations [3]. | Session 31: Non-Equilibrium and Process-Dependent Mesoscale Structures of Polymeric Compounds |
| 566 | Polymerization-induced phase separation in epoxy-amine networks with broadly and systematically tunable length scales | Jones, Brad; Alam, Todd; Celina, Mat; Lee, Sangwoo | We introduce an approach to polymerization-induced phase separation in epoxy-amine networks that enables domain sizes to be tuned over a broad range, from nanoscale to macroscale. | Session 31: Non-Equilibrium and Process-Dependent Mesoscale Structures of Polymeric Compounds |
| 567 | Interfacial reaction-induced roughening in reactive polymer blends | Sengupta, Rajarshi; Tikekar, Mukul; Delaney, Kris; Villet, Michael; Fredrickson, Glenn | We quantify the onset of interfacial roughening in reactive polymer blends in a layered geometry, using a phase-field model. | Session 31: Non-Equilibrium and Process-Dependent Mesoscale Structures of Polymeric Compounds |
| 568 | Synthesis of Mesoporous Polymer Networks using Thermokinetic Processing of a Colloidal Template | Fenton, Scott; Helgeson, Matthew | To help address the shortfalls of these and other conventional techniques, we introduce a new phase separation technique involving thermal processing of colloidal templates based on self-assembling nanoemulsions to create polymer networks with bicontinuous pore morphologies. | Session 31: Non-Equilibrium and Process-Dependent Mesoscale Structures of Polymeric Compounds |
| 569 | Understanding Interfacial Interactions in Bijels | Alhasan, Rami; Tree, Douglas | In this work, we aim to quantitatively understand the surface energy of the fluid-fluid-particle interface and how these forces influence jamming. | Session 31: Non-Equilibrium and Process-Dependent Mesoscale Structures of Polymeric Compounds |
| 570 | Kinetic Monitoring of Block Copolymer Self-Assembly using In-Situ Spectroscopic Ellipsometry | Bilchak, Connor; Govind, Shivajee; Maguire, Shawn; Rasin, Boris; Composto, Russell; Fakhraai, Zahra | Here, we demonstrate a novel approach that uses optical birefringence, determined by spectroscopic ellipsometry (SE), as a measure of domain formation in cylinder- and lamellae- forming BCP films. | Session 31: Non-Equilibrium and Process-Dependent Mesoscale Structures of Polymeric Compounds |
| 571 | Processing Path-Dependent Complex Micelle Packings of Hydrated Small Molecule Amphiphiles | Mahanthappa, Mahesh | In spite of the low molecular weights of the constituent amphiphiles, we recently demonstrated that judicious thermal processing of an A15 LLC enables formation of a surprisingly long-lived, non-equilibrium state. | Session 31: Non-Equilibrium and Process-Dependent Mesoscale Structures of Polymeric Compounds |
| 572 | Stratification in Drying Colloidal and Polymer Films | Cheng, Shengfeng | Our purpose is twofold: first, to elucidate the physical mechanism underlying the stratification phenomena; and secondly, to explore various means of controlling the resulting stratified structures. | Session 32: Non-equilibrium Dynamics of Film Formation During Drying |
| 573 | Stratification in Drying Colloidal Films: A competition between diffusion, evaporation and diffusiophoresis | Routh, Alexander; Rees-Zimmerman, Clare | 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 32: Non-equilibrium Dynamics of Film Formation During Drying |
| 574 | The role of hydrodynamic interactions in models and simulations of drying | Howard, Michael | I will compare hybrid simulations accounting for hydrodynamic interactions between polymers through the multiparticle collision dynamics technique (and in which the dried morphology is homogeneous) with free-draining Langevin dynamics simulations neglecting the same (and in which the dried morphology is stratified). | Session 32: Non-equilibrium Dynamics of Film Formation During Drying |
| 575 | Sandwich Layering in Binary Colloidal Films During Evaporative Drying | Liu, Weiping; Carr, Amanda; Routh, Alexander; Bhatia, Surita | In this talk, we present our recent results from atomic force microscopy (AFM) and 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 32: Non-equilibrium Dynamics of Film Formation During Drying |
| 576 | From Single-Chain Nano-Particles to All-Polymer Nano-Composites | Arbe, Arantxa; Pomposo, Josetxo; Moreno, Angel; Colmenero, Juan | Here we present the results on the properties of SCNPs in solution and how they develop upon crowding their environment, with the all-polymer nano-composite as limit. | Session 33: Non-linear Polymers, Nanocomposites and Blends |
| 577 | Estimation of mechanical properties of interfaces in polymer nanocomposites using molecular dynamics | Shandilya, Abhishek; Schadler, Linda; Sundararaman, Ravishankar | This work demonstrates how molecular dynamics and self-avoiding random walk can model such mechanisms and estimate the local enhancement in mechanical properties. | Session 33: Non-linear Polymers, Nanocomposites and Blends |
| 578 | Effect of Polymer Topology on Microstructure and Dynamics in Polymer Blends | Bakar, Recep; Senses, Erkan | In this work, we used poly(ethylene oxide)-poly(methyl methacrylate) blend system with varying polyethylene oxide architectures (linear, stars, hyper-branched and bottlebrushes) and compositions to explore the effects chain topology on miscibility, glass transition and segmental dynamics of the blend components. | Session 33: Non-linear Polymers, Nanocomposites and Blends |
| 579 | Dispersion, Glass Transition and Dynamics in Nanocomposites with Non-linear Polymers | Darvishi, Saeid; Nazeer, Muhammad Anwaar; Kizilel, Seda; Senses, Erkan | Dispersion, Glass Transition and Dynamics in Nanocomposites with Non-linear Polymers | Session 33: Non-linear Polymers, Nanocomposites and Blends |
| 580 | Large changes in the hydration and mechanical properties of dendritic phytoglycogen nanoparticles with chemical modification | Grossutti, Michael; Dutcher, John | We used ellipsometry at different relative humidities (RH) to compare the equilibrium RH-driven swelling of ultrathin films of native and chemically modified phytoglycogen, as well as dextran and hyaluronic acid. | Session 33: Non-linear Polymers, Nanocomposites and Blends |
| 581 | Influence of Polymer Topology on Glass-Formation | Douglas, Jack | To gain insights into the influence of topological constraints on glass-formation, we perform molecular dynamics simulations on melts of star polymers having f equivalent arms, polymers with grafted side-groups, and knotted ring polymers having fixed minimal crossing number mc and examine basic thermodynamic and dynamic properties of these model glass-forming liquids as a function of their fundamental topological invariants, f and other branching induces and mc for the knotted polymers. | Session 33: Non-linear Polymers, Nanocomposites and Blends |
| 582 | Isomeric and Non-isomeric Structures of ABm-type Hyperbranched Polymers: An Approach Using Combinatorics | Khewle, Surbhi; Singh, Ravi; Misra, Neeldhara; Dayal, Pratyush | Here, we use combinatorics within the framework of graph theory to obtain structural information about branched polymers. | Session 33: Non-linear Polymers, Nanocomposites and Blends |
| 583 | Field-theoretic simulations of core-shell bottlebrush copolymers | Tabedzki, Christian; Riggleman, Robert | In this talk, we present a field-theoretic model for the structure of bottlebrush copolymers and explore how architecture alters the traditional block copolymer phase diagram. | Session 33: Non-linear Polymers, Nanocomposites and Blends |
| 584 | When does a polymer chain become a soft nanoparticle? | Fischer, Jacob; Han, Lu; Saito, Tomonori; Dadmun, Mark | Comprehensive analysis of small angle neutron scattering studies of these nanostructures in dilute solution provides structural characteristics that identify transitions from polymer chain-like behavior to particle-like behavior. | Session 33: Non-linear Polymers, Nanocomposites and Blends |
| 585 | Enhancing the Dielectric Breakdown Strength of Solid-State Polymer Capacitors by Chain End Manipulations | Karim, Alamgir; Singh, Maninderjeet; Wu, Wenjie; Dong, Mei; Tran, David; Wooley, Karen; Pradhan, Nihar; Raghavan, Dharmaraj | In this work, we enhanced the dielectric breakdown voltage and hence the energy density of the polymer capacitor by using well-ordered high molecular weight block copolymers (BCP), in which the chain ends are segregated to narrow zones. | Session 33: Non-linear Polymers, Nanocomposites and Blends |
| 586 | Amphiphilic model gels composed of complementary tetra-functionalized star polymers | Scholz, Reinhard; Bunk, Carolin; Jakisch, Lothar; Böhme, Frank; Lang, Michael | In this work, we compare the synthesis and structure of model networks built from tetra-PEG and tetra-PCL star polymer solutions with computer simulations. | Session 33: Non-linear Polymers, Nanocomposites and Blends |
| 587 | Phase-shift and Amplitude Analysis Reveal Stages of Nanoparticle-Assisted Photothermal Annealing of Polydimethylsiloxane | Zahedian, Maryam; Dragnea, Bogdan | In this study, we show that, in conjunction with the more widespread modulation amplitude measurement, the photothermal phase provides a complementary, sensitive probe of thermally-induced changes in the local medium properties. | Session 34: Optics and Photonics in Polymers and Soft Matter: Imaging, Characterization and Patterning |
| 588 | Improved characterization of colloidal spheres by modeling effects of spherical aberration in digital holography microscopy | Martin, Caroline; Leahy, Brian; Manoharan, Vinothan | We develop a model for spherical aberration and fit it to experimental data. | Session 34: Optics and Photonics in Polymers and Soft Matter: Imaging, Characterization and Patterning |
| 589 | Understanding confinement effects on polymer chain conformation using Förster resonance energy transfer | Fortenberry, Alexander; Qiang, Zhe | This study aims to determine confinement effects on polymer chain conformation using Förster resonance energy transfer (FRET). | Session 34: Optics and Photonics in Polymers and Soft Matter: Imaging, Characterization and Patterning |
| 590 | Deactivation wavelength effect on super-resolution in 3 color lithography thin films | Gutierrez Razo, Sandra; Liaros, Nikolaos; Zeppuhar, Andrea; Petersen, John; Fourkas, John | In this work, we show the effect of optimizing the deactivation wavelength on features in thin films. | Session 34: Optics and Photonics in Polymers and Soft Matter: Imaging, Characterization and Patterning |
| 591 | Super-resolution Interference Lithography using Photochromic Photoresists: Towards bulk volume nanopatterning | Vijayamohanan, Hari; Habib, Adela; Sundararaman, Ravishankar; Palermo, Edmund; Ullal, Chaitanya | In order to facilitate this, we develop an efficient electromagnetic (EM) perturbation theory approach that facilitates fully coupled simulations of EM and chemical kinetics to quantitatively analyze the influence of time dependent optical dynamics such as absorption, diffraction, and intensity modulation on the resist chemical kinetics. | Session 34: Optics and Photonics in Polymers and Soft Matter: Imaging, Characterization and Patterning |
| 592 | Designable Non-linear Optics of Light-Responsive, Spiroypyran-Functionalized Hydrogels | Meeks, Amos; Mac, Rebecca; Chathanat, Simran; Aizenberg, Joanna | We demonstrate the potential of spiropyran-functionalized, light-responsive hydrogels to be a promising new platform for nonlinear optical materials. | Session 34: Optics and Photonics in Polymers and Soft Matter: Imaging, Characterization and Patterning |
| 593 | Excitonic Wave Function Reconstruction from Near-Field Spectra Using Machine Learning Techniques | Zheng, Fulu; Nayak, Sidhartha; Gao, Xing; Eisfeld, Alexander | Here we show that from spatially resolved near field spectra it is possible to reconstruct the underlying delocalized aggregate eigenfunctions [2, 3]. | Session 34: Optics and Photonics in Polymers and Soft Matter: Imaging, Characterization and Patterning |
| 594 | Prediction of Effective Optical Properties of Composites via Nonlocal Strong-Contrast Expansions | Torquato, Salvatore; Kim, Jaeuk | Here we derive exact expressions for the nonlocal effective dielectric constants of two-phase composites at intermediate wavelengths by using the "strong-contrast" expansion formalism. | Session 34: Optics and Photonics in Polymers and Soft Matter: Imaging, Characterization and Patterning |
| 595 | Understanding the Working Mechanism of Vertical Organic Light Emitting Transistors | DAHAL, DRONA; Radha Krishnan, Raj Kishen; Paudel, Pushpa; Kaphle, Vikash; Lussem, Bjorn | Here, we study the operation of VOLETs experimentally and theoretically. | Session 34: Optics and Photonics in Polymers and Soft Matter: Imaging, Characterization and Patterning |
| 596 | Visualizing and controlling polymer nanostructures through in situ optical imaging and synthesis | Wang, Muzhou | In this talk, we will present several of these studies. | Session 34: Optics and Photonics in Polymers and Soft Matter: Imaging, Characterization and Patterning |
| 597 | Super Resolution mediated direct visualization of spatial heterogeneities in bulk PNIPAM hydrogels | Kenath, Gopal Sankar; Karanastasis, Apostolos; Yepikhin, Alexander; Ullal, Chaitanya | Here, we report on a super resolution mediated structural study of spatial heterogeneities within bulk PNIPAM hydrogels. | Session 34: Optics and Photonics in Polymers and Soft Matter: Imaging, Characterization and Patterning |
| 598 | Resin design for deterministic control of volumetric 3d printing | Liu, Changda; Rackson, Charles; McLeod, Robert | We introduce a resin design scheme that provides deterministic control over the inhibition threshold dose in such resins. | Session 34: Optics and Photonics in Polymers and Soft Matter: Imaging, Characterization and Patterning |
| 599 | Color, structure, and rheology of a diblock bottlebrush copolymer solution | Wade, Matthew; Walsh, Dylan; Lee, Ching-Wei; Kelley, Elizabeth; Weigandt, Kathleen; Guironnet, Damien; Rogers, Simon | At the highest rates applied the solution is indigo. | Session 35: Optics and Photonics in Polymers and Soft Matter: Photonics |
| 600 | Investigating the trade-off between color saturation and angle-independence in photonic glasses | Xiao, Ming; Stephenson, Anna; Hwang, Victoria; Manoharan, Vinothan | To understand why, we quantitatively analyze the trade-off between saturation and angle-dependence in photonic glasses. | Session 35: Optics and Photonics in Polymers and Soft Matter: Photonics |
| 601 | Combined electric and photocontrol of selective light reflection by oblique helicoidal cholesteric doped with azobenzene derivative | Thapa, Kamal; Iadlovska, Olena; Bisoyi, Hari; Paterson, Daniel; Storey, John; Imrie, Corrie; Li, Quan; Shiyanovskii, Sergij; Lavrentovich, O | In this work, we demonstrate that a combined action of the electric field and UV irradiation could continuously tune the pitch of a Ch OH material doped with photosensitive azobenzene molecules capable of trans-cis isomerization. | Session 35: Optics and Photonics in Polymers and Soft Matter: Photonics |
| 602 | Bragg diffraction of obliquely incident light at heliconical cholesteric structures | Iadlovska, Olena; Mrukiewicz, Mateusz; Shiyanovskii, Sergij; Lavrentovich, O | We develop a model of light propagation in Ch OH that explains and reproduces the observed optical effects at oblique incidence of light that might be attractive for applications such as electrically tunable band-pass filters, mirrors, low-threshold lasers, etc. | Session 35: Optics and Photonics in Polymers and Soft Matter: Photonics |
| 603 | Easy to pattern, chemically resistant 1-dimensional polymer photonics | Robertson, Mark; Qiang, Zhe | Herein, we demonstrate a relatively simple and scalable approach to fabricate chemically resistant PCs from cheap commercially available materials, poly(vinylidene fluoride-co-chlorotrifluoroethylene) (PVDF-CTFE) and phenolic resin (resol), using dip-coating to tune the λ max of the PC by adjusting the substrate moving velocity. | Session 35: Optics and Photonics in Polymers and Soft Matter: Photonics |
| 604 | Responsive Polyelectrolyte Multilayer Cladding for Reversibly Programmable Photonics | Sproncken, Christian; Mohammed, Mahir; Gumí-Audenis, Berta; Lazdanaité, Emilija; Stabile, Ripalta; Raz, Oded; Voets, Ilja | We present two approaches to control this shift of the device output. | Session 35: Optics and Photonics in Polymers and Soft Matter: Photonics |
| 605 | Self-Assembly of Colloidal Diamond | Pine, David; He, Mingxin; Gales, Johnathon; Ducrot, Étienne; Gong, Zhe; Yi, Gi-Ra; Sacanna, Stefano | We show that by synthesizing partially compressed tetrahedral clusters with retracted sticky patches, colloidal cubic diamond can be self-assembled using patch-patch adhesion in combination with a steric interlock mechanism that selects the proper staggered bond orientation. | Session 35: Optics and Photonics in Polymers and Soft Matter: Photonics |
| 606 | Waveguide Encoded Lattices (wels): slim polymer films with enhanced fields of view inspired by arthropodal compound eyes. | Benincasa, Kathryn; Saravanamuttu, Kalaichelvi; Fradin, Cecile | In this presentation, we will describe a family of 2 mm to 3 mm thick, polymer films inscribed with WELs, which – like arthropodal compound eyes – have enhanced panoramic field of view (FOV). | Session 35: Optics and Photonics in Polymers and Soft Matter: Photonics |
| 607 | Electrodynamic modeling of leafhopper brochosomes for synthetic antireflective coatings | Banerjee, Progna; Burks, Gabriel; Bialik, Sarah; Bello, Elizabeth; Alleyne, Marianne; Barrick, Jeffrey; Schroeder, Charles; Milliron, Delia | Using electrodynamic near-field modeling simulations, we study the optical properties by varying the brochosome geometry, arrangements (ordered/disordered with different packing fractions), material properties, and leafhopper species. | Session 35: Optics and Photonics in Polymers and Soft Matter: Photonics |
| 608 | Chiral Liquid Crystal Lenses Confined in Microchannels | Hare, Sean; Lunsford-Poe, Beatrice; Kim, MinSu; Serra, Francesca | We have explored a weakly chiral system in which both types of defects can be present in the same material at different temperatures, and demonstrated a strategy for creating tunable lenses whose focal length can be changed with temperature. | Session 35: Optics and Photonics in Polymers and Soft Matter: Photonics |
| 609 | Thermal-Responsive Second Harmonic Generation in Poly(Ethylene Oxide)/Chromophore Crystalline Films | Xu, Yifan; Zu, Rui; Martin, Rachel; Gopalan, Venkatraman; Hickey, Robert | Here, we present that films composed of poly(ethylene oxide)/ 2-chloro-4-nitroaniline (PEO/CNA) host-guest crystalline complexes exhibit stable and long-term second harmonic generation (SHG) activity, which is a result of the alignment of chromophore molecules during film crystallization. | Session 35: Optics and Photonics in Polymers and Soft Matter: Photonics |
| 610 | Transient Laser Heating Enabled Nanocomposite Structures from Block Copolymers toward Photonic & Phononic Quantum Materials | Yu, Fei; Zhang, Qi; Wiesner, Ulrich | Detailed analysis of X-ray scattering data reveals symmetry reduction from cubic alternating gyroids to orthorhombic networks with D2 point group symmetry. | Session 35: Optics and Photonics in Polymers and Soft Matter: Photonics |
| 611 | A Soft Photopolymer Cuboid That Computes with Binary Strings of Light | Hudson, Alexander; Ponte, Matthew; Mahmood, Fariha; Pena Ventura, Thomas; Saravanamuttu, Kalaichelvi | In this presentation, we discuss a polymer with a nonlinear optical response – namely, a light-induced increase in refractive index – and describe how this response can form the basis of computing-inspired functions. | Session 35: Optics and Photonics in Polymers and Soft Matter: Photonics |
| 612 | First-Principles Theory for Understanding Excitons in Stacked Organic Assemblies | Sharifzadeh, Sahar | Here, we utilize first-principles theory to investigate the excitonic properties of stacks of functionalized PTCDI DNA base surrogates as a model system to study inter- and intra-molecular interactions. | Session 36: Organic Electronics |
| 613 | Porous, aligned polymer films for improved organic electrochemical transistors | Flagg, Lucas; DeLongchamp, Dean; Richter, Lee | We study the role of porosity and molecular order on the performance of poly(3-hexylthiophene-2,5-diyl) (P3HT) based organic electrochemical transistors (OECTs). | Session 36: Organic Electronics |
| 614 | Directing Organic Semiconductor Crystal Orientation and Shape using Nanoconfining Scaffolds | Alaei, Aida; Zong, Kai; Asawa, Kaustubh; Chou, Tseng-Ming; Briseño, Alejandro L.; Choi, Chang-Hwan; Lee, Stephanie S. | Here we demonstrate a method to dictate crystal orientation by (mis)matching the crystal dimensionality with the geometry of the nanoconfining scaffolds. | Session 36: Organic Electronics |
| 615 | Phase Separation Dynamics in an Annealed Polymer:Fullerene Blend Analyzed using the Critical Point Model of the Permittivity | Shikler, Rafi; Hai, Netaniel | In this work we show for the first time how spectroscopic ellipsometry can be used to analyze the dynamics of morphological changes that take place during the annealing of a film of two bench-mark materials used for organic solar cells that are the most reported on in the literature, poly(3-hexyl-thiophene 2.5-diyl) (P3HT) and [6,6] phenyl C61 Butyric acid methyl ester (PCBM). | Session 36: Organic Electronics |
| 616 | Marangoni-Coupled Alignment in a Semiconductor-Elastomer Blend for Stretchable Electronics | Dudenas, Peter; Gann, Eliot; Richter, Lee; DeLongchamp, Dean | Here, we report on a long-wavelength Marangoni instability in the coating process that leads to significant variation in the local semiconducting polymer fibril alignment. | Session 36: Organic Electronics |
| 617 | The Impact of Illumination on the Photoluminescence and Depth Profile of MEH-PPV/dPS Thin Films | Moncada, Joshua; Terlier, Tanguy; Ivanov, Ilia; Verduzco, Rafael; Dadmun, Mark | This study examines the changes in photoluminescence and film structure due to white light exposure during annealing of conjugated polymer blend thin films. | Session 36: Organic Electronics |
| 618 | Relationship between Charge-transfer State Electroluminescence and the Degradation of Organic Photovoltaics | Arneson, Claire; Huang, Xinjing; Huang, Xiaheng; Fan, Dejiu; Li, Yongxi; Gao, Mengyuan; Ye, Long; Ade, Harald; Forrest, Stephen | We modify this theory by distinguishing between electroluminescent external quantum efficiency and external charge transfer emission efficiency, and use it to quantify the degradation of archetype vacuum- and solution-processed devices. | Session 36: Organic Electronics |
| 619 | Resonant Tender X-ray Diffraction for Disclosing the Molecular Packing of Paracrystalline Conjugated Polymer Films | McNeill, Christopher; Freychet, Guillaume; Gann, Eliot; Jiao, Xuechen; Thomsen, Lars; Feng, Guitao; Li, Weiwei | In this presentation it will be shown that resonant diffraction (also known as anomalous diffraction) is able to provide new molecular packing information about conjugated polymer films. | Session 36: Organic Electronics |
| 620 | Impact of the primary structure of organic semiconductors on amorphous topology and crystal morphology | Snyder, Chad | In this presentation, we show how much of the above can be influenced and quantified through the primary structure of the organic semiconductors, i.e., molar mass, molar mass distribution, and comonomers/defects. | Session 36: Organic Electronics |
| 621 | Morphology-performance Correlation in Near-Infrared Organic Solar Cells with Efficiency Exceeding 9% | Alqahtani, Obaid; Collins, Brian; Grabner, Devin; Murcia, Victor; Kan, Zhipping; Xu, Tongle; Duan, Tainan | Here, we utilized X-ray techniques to probe their morphology. | Session 36: Organic Electronics |
| 622 | Real-time analysis of mixed ion and electron transfer in a conjugated polymer during the doping and de-doping | THAKUR, RATUL MITRA; Easley, Alexandra; Wang, Shaoyang; Zhang, Yiren; Ober, Christopher; Lutkenhaus, Jodie | In this talk, the mechanism of mixed ion-electron transfer studied using electrochemical quartz crystal microbalance with dissipation monitoring is discussed. | Session 36: Organic Electronics |
| 623 | Multiscale approach to compute donor-acceptor interchain couplings for realistic interfacial geometries | Agarwala, Puja; Milner, Scott; Gomez, Enrique | In this way, we obtain the histogram of interchain couplings, which exhibit a long tail of rare but strong couplings above 100 meV. | Session 36: Organic Electronics |
| 624 | Field-Induced Spectral Shift in Organic Charge-Transfer State Luminescence | Concannon, Nolan; Holmes, Russell | Here we employ excited states formed across electron donor-acceptor heterojunctions, called charge-transfer (CT) states, as a field-responsive electro-optical medium. | Session 36: Organic Electronics |
| 625 | Understanding organic materials formation using in situ transient absorption spectroscopy | Wong, Cathy | In this work, a single-shot transient absorption spectroscopy technique is used that can measure transient spectra with up to a 60 ps pump-probe time delay in mere seconds. | Session 36: Organic Electronics |
| 626 | Effect of dipole orientational order on charge transfer exciton states in a donor-acceptor single crystal | Macdonald, Josh; Piana, Giacomo; Comin, Massimiliano; Von Hauff, Elizabeth; Kociok-Köhn, Gabriele; Bowen, Chris; Lagoudakis, Pavlos; D’Avino, Gabriele; Da Como, Enrico | We find that the absorption band consists of three separate CT exciton states in the disordered phase – a novel finding in donor-acceptor co-crystals. | Session 36: Organic Electronics |
| 627 | Dynamics of Triplet-Triplet Formation Versus Yield of Free Triplets in Intramolecular Singlet Fission | Chesler, Moshe; Khan, Souratosh; Mazumdar, Sumitendra | We report many-body calculations of excited states, including TT, in 2 hypothetical phenylene-linked anthracene dimers. | Session 36: Organic Electronics |
| 628 | Universal Dependence of Carrier Mobility on Polymer Chain Length in n-Type Semiconducting Polymers | Tran, Duyen; Robitaille, Amélie; Hai, I Jo; Chiu, Yu-Cheng; Leclerc, Mario; Jenekhe, Samson | Universal Dependence of Carrier Mobility on Polymer Chain Length in n-Type Semiconducting Polymers | Session 36: Organic Electronics |
| 629 | Effects of concentration on charge trapping in polymer electrets with aryl-amine donors. | Plunkett, Evan; Zhang, Qingyang; Katz, Howard; Reich, Daniel | We use aryl-amines in thin film polystyrene dielectrics to modify electron and hole trap states and densities. | Session 36: Organic Electronics |
| 630 | Model for the Electro-mechanical Behavior of Elastic Organic Transistors | Reynolds, Veronica; Oh, Saejin; Xie, Renxuan; Chabinyc, Michael | We describe the application of mechanical models of the elasticity of polymers to predict the electrical characteristics of elastic TFTs. | Session 36: Organic Electronics |
| 631 | Steady-State and Transient Behavior of Ionic Liquid Crystal Elastomers Based Organic Electrochemical Transistors | Rajapaksha, Chathuranga Prageeth; Paudel, Pushpa; Kodikara, P M Sineth; Dahal, Drona; Feng, Chenrun; Kaphle, Vikash; Lussem, Bjorn; Jakli, Antal | Here, we report a novel flexible OECT based on iLCE solid electrolyte. | Session 36: Organic Electronics |
| 632 | Self-Healable Ultra-Stretchable Organic Electronics for Wearable Strain Sensors | Wujcik, Evan; Lu, Yang; Jeon, Ju-Won | Self-Healable Ultra-Stretchable Organic Electronics for Wearable Strain Sensors | Session 36: Organic Electronics |
| 633 | Spin-triplet exciton impact on electrical devices | Bittle, Emily; Engmann, Sebastian; Richter, Lee; Gundlach, David; Hallani, Rawad; Holland, Emma; Anthony, John | In this talk, we present results which show singlet fission and triplet fusion processes though the observation of MEL and MPC signals from organic light emitting diodes and organic transistors. | Session 36: Organic Electronics |
| 634 | 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 36: Organic Electronics |
| 635 | Effects of Lateral Ion Currents in Organic Electrochemical Transistors | Paudel, Pushpa; Kaphle, Vikash; Dahal, Drona; Radha Krishnan, Raj Kishen; Lussem, Bjorn | We discuss the experimental results with the help of simulation results using 2D model [1] correctly accounting for lateral drift and diffusion of ions inside polymer channel, resulting in a better understanding of the working mechanisms of OECTs in general and more specifically a better understanding of the scaling laws of this new technology [2]. | Session 36: Organic Electronics |
| 636 | All-Atom Molecular Dynamics Simulations of the Temperature Response of Densely Grafted Polyelectrolyte Brushes | Sachar, Harnoor; Chava, Bhargav; Pial, Turash; Das, Siddhartha | We use all-atom Molecular Dynamics (MD) simulations to probe the effect of temperature on several structural and dynamical properties of water-swollen PE brushes such as the brush height, hydrogen bonding, counterion solvation structure, tetrahedral order parameter of the water molecules as well as the mobility of the brush-supported water and counterions. | Session 37: Padden Award Symposium |
| 637 | In Situ Monitoring Polymer Imbibition in Nanopores by Nanodielectric Spectroscopy | Tu, Chien-Hua; Butt, Hans-Juergen; Floudas, George | In this study, the construction of a nanofluidic method capable of following the details of polymer imbibition in situ is explored. | Session 37: Padden Award Symposium |
| 638 | Coupled effects of concentration and chain architecture on non-equilibrium polymer solution dynamics | Young, Charles; Zhou, Yuecheng; Schroeder, Charles; Sing, Charles | In this work, we develop an understanding of the combined effects of concentration, chain architecture, and flow using a new simulation method that enables rapid and efficient simulation of non-dilute polymer solutions with long-range HI. | Session 37: Padden Award Symposium |
| 639 | Molecular origin of strain-induced chain alignment in PDPP-based semiconducting polymers | Zhang, Song; Alesadi, Amirhadi; Selivanova, Mariia; Xia, Wenjie; Rondeau-Gagne, simon; Gu, Xiaodan | The detailed morphological analysis demonstrates highly aligned polymer crystallites through in-plane rotation towards the strain direction, while the backbone’s alignment within the crystalline domain is limited. | Session 37: Padden Award Symposium |
| 640 | Percolated aggregates in precise sulfophenylated polyethylenes: Designing pathways to facilitate proton and ion transport | Paren, Benjamin; Thurston, Bryce; Maréchal, Manuel; Kanthawar, Arjun; Kennemur, Justin; Stevens, Mark; Frischknecht, Amalie; Winey, Karen | We present a set of precise, ring-opening polymerized, single-ion conducting polymers that self-assemble into percolated aggregates. | Session 37: Padden Award Symposium |
| 641 | Sol-gel transition of loopy polymer networks | Lin, Tzyy-Shyang; Wang, Rui; Olsen, Bradley | To address this, we utilize a kinetic Monte Carlo simulation that accurately accounts for the loop-bridge competition to numerically track the sol-gel transition. | Session 37: Padden Award Symposium |
| 642 | Direct Observation of Block Copolymer Micelle Fragmentation | Early, Julia; Block, Alison; Yager, Kevin; Lodge, Timothy | We use temperature-jump dynamic light scattering ( T-jump DLS), synchrotron small-angle X-ray scattering (SAXS), and liquid-phase transmission electron microscopy (LP-TEM) to develop a quantitative understanding of micelle fragmentation kinetics in ionic liquids (ILs). | Session 37: Padden Award Symposium |
| 643 | Revisiting packing frustration and strong-segregation stability of double-gyroid in block copolymer melts | Reddy, Abhiram; Grason, Gregory | In this talk, we will revisit equilibrium DG in strong segregation limit(SSL) using parabolic brush theory for computing entropic cost of stretching BCP chains. | Session 37: Padden Award Symposium |
| 644 | Exploring the Rich Phase Space of Asymmetric Copolymer Blends | Lindsay, Aaron; Mueller, Andreas; Peterson, Austin; Mahanthappa, Mahesh; Lodge, Timothy; Bates, Frank | In this work, we explore these limits via investigation of a series of SB blends judiciously designed to span the realm of possibilities encountered on blending two SB copolymers. | Session 37: Padden Award Symposium |
| 645 | Enhanced dimensional accuracy and impact resistance of 3D printed polymers using core-shell filaments containing high density polyethylene | Ai, Jia-Ruey; Vogt, Bryan | Here, we describe how the core selection influences the dimensional accuracy of the printed part using a shell of HDPE (at 50 vol%) and cores of polycarbonate-based polymer with increment of glass transition temperature ( T g). | Session 38: Physics and Chemistry of Polymer 3D Printing |
| 646 | Simulated extrusion of filaments into support baths | Friedrich, Leanne; Seppala, Jonathan | In order to guide material selection for more reliable prints, we use numerical simulations in OpenFOAM to directly probe the effects of viscous dissipation, viscoelasticity, and interfacial energy on the three-dimensional shape and position of the printed filament within the support bath. | Session 38: Physics and Chemistry of Polymer 3D Printing |
| 647 | Simulation of polymer stretch and disentanglement in Fused-Filament Fabrication (FFF) | Dolata, Benjamin; Olmsted, Peter | We compare our results to prior analytical theory with simplified dynamics. | Session 38: Physics and Chemistry of Polymer 3D Printing |
| 648 | 3D Printed Absorber for Capturing Chemotherapy Drugs before they Spread through the Body | Oh, Hee Jeung; Aboian, Mariam; Yi, Michael; Maslyn, Jacqueline; Loo, Whitney; Jiang, Xi; Parkinson, Dilworth; Wilson, Mark; Moore, Terilyn; Yee, Colin; Robbins, Gregory; Barth, Florian; DeSimone, Joseph; Hetts, Steven; Balsara, Nitash | In the context of reducing the toxicity of chemotherapy, we have designed, built, and deployed porous adsorbers for capturing chemotherapy drugs from the blood stream after these drugs have had their effect on a tumor, but before they are released into the body where they can cause hazardous side effects. | Session 38: Physics and Chemistry of Polymer 3D Printing |
| 649 | 4D Printing of Shape Memory Polymers | Cavicchi, Kevin; Peng, Bangan | In this talk we will present approaches to 3D print shape memory polymers through digital light processing (DLP) and fused filament fabrication (FFF). | Session 38: Physics and Chemistry of Polymer 3D Printing |
| 650 | Material physics and metrology of material extrusion additive manufacturing | Seppala, Jonathan | In this talk, I will discuss the state of the art process, structure, and property characterizations, including determination of the melt-front in the “hot-end” using in-situ neutron imaging, in-situ residual stress measurements using thermography and high-speed birefringence, chain orientation from birefringence and polarized Raman spectroscopy, and flow-induced crystallization using autonomous experimentation with micro-focused wide-angle x-ray scattering. | Session 38: Physics and Chemistry of Polymer 3D Printing |
| 651 | Vat Photopolymerization in a Hybrid Atomic Force Microscope: In situ, Nanoscale Characterization of the Printing Process | Higgins, Callie; Brown, Tobin; Killgore, Jason | Here, we describe the instrument and demonstrate one of the three modalities for characterizing voxels during and after printing. | Session 38: Physics and Chemistry of Polymer 3D Printing |
| 652 | Volumetric 3D printing enabled by triplet fusion upconversion nanocapsules | Schloemer, Tracy; Sanders, Samuel; Gangishetty, Mahesh; Anderson, Daniel; Seitz, Michael; Stokes, Christopher; congreve, Daniel | Here, we present an analogous process driven by triplet fusion upconversion (UC). | Session 38: Physics and Chemistry of Polymer 3D Printing |
| 653 | Triplet-triplet annihilation polymerization (TTAP) for high resolution 3D printing | Limberg, David; Kang, Ji-Hwan; Hayward, Ryan | We demonstrate a unique 3D printing mechanism capable of fabricating sub-micron features, and present a model for the system combining established kinetics for TTA and photopolymerization, which provides insight into the mechanism and guides the choice of printing parameters. | Session 38: Physics and Chemistry of Polymer 3D Printing |
| 654 | Depth-Of-Cure Study and Printing Resolution Analysis of Stereolithography 3D Printing Resins | DeNivo, Keith; Smallwood, Anna; Pursel, Alena; Gloria, Patrick; Ryu, Chang | We have studied how the photopolymerization characteristics of SLA photocurable resins affect the 3D printing resolution and mechanical properties. | Session 38: Physics and Chemistry of Polymer 3D Printing |
| 655 | Chemical and Engineering Approaches for Soft Material Additive Manufacturing | Boydston, Andrew | In each example, we aim for complete geometric freedom as one would enjoy from vat photopolymerization or material fusion techniques, yet neither of our approaches use any photochemical or powder bed technologies. | Session 38: Physics and Chemistry of Polymer 3D Printing |
| 656 | Materials Physics for Latch-Mediated Spring Actuation (LaMSA) | Crosby, Alfred | Here, we identify underlying principles of LaMSA systems, focusing on physics that define enabling structures-property relationships. | Session 39: Physics of Bio-inspired Materials |
| 657 | Mechanical Response of Bio-Inspired Suture Interface under Dynamic Loading | Nash, Richard; Li, Yaning | In this investigation, we focus on evaluate the influences of the three key design factors of sutures: the suture waviness and geometry, the number of hierarchy, and the introduction of an interphase. | Session 39: Physics of Bio-inspired Materials |
| 658 | Folding of flexible colloidal polymers into colloidal clusters | McMullen, Angus; Brujic, Jasna | Borrowing a concept from biology, here we reduce the dimensionality of the problem by folding 1-D colloidomer chains into compact architectures. | Session 39: Physics of Bio-inspired Materials |
| 659 | Counting the optical cost of disorder in biological photonic systems | Vukusic, Pete | In this presentation, we review biological structurally coloured systems that, in particular, present ordered, quasi-ordered or disordered photonic structures. | Session 39: Physics of Bio-inspired Materials |
| 660 | Biomimetic structural color through arrested phase separation | Sicher, Alba; Menzel, Andreas; Feofilova, Maria; Style, Robert; Rossi, René; Dufresne, Eric | Here, we attempt to scale this process down to the optical scale through polymerization-induced phase separation in a 0.1 GPa-scale network. | Session 39: Physics of Bio-inspired Materials |
| 661 | The role of material architecture to achieve functional hierarchy in the cuticle of the flower beetle, Torynorrhina flammea | Jia, Zian; Fernandes, Matheus; Deng, Zhifei; Yang, Ting; zhang, qiuting; Yin, Jie; Lee, Jae-Hwang; Han, Lin; Weaver, James; Bertoldi, Katia; Aizenberg, Joanna; Kolle, Mathias; Vukusic, Pete; Li, Ling | In this study, we address these challenges based on the cuticle of the flower beetle, Torynorrhina flammea. | Session 39: Physics of Bio-inspired Materials |
| 662 | Continuous, autonomous sub-surface cargo shuttling | Russell, Thomas; Xie, Ganhua; Li, Pei; Gu, Pei-Yang; Helms, Brett; Ashby, Paul; jiang, lei | Inspired by these systems found in nature, we demonstrate autonomous, aqueous-based synthetic systems that overcome the meniscus barrier and shuttle underwater cargo beneath the water surface to and from a landing site and a targeted drop-off site. | Session 39: Physics of Bio-inspired Materials |
| 663 | Hybrid Surface Designs with Passive Anti-Frosting Capabilities | Machado, Christian; Park, Kyoo-Chul (Ken) | Here, we devise an engineered surface to focus a majority of frost formation on millimetric-sized features, inspired by typical leaf structures, while creating a planar region that is thermodynamically preferred to prevent frost. | Session 39: Physics of Bio-inspired Materials |
| 664 | Understanding the multifunctional design of glass skeleton of Euplectella Aspergillum sponge | Chen, Hongshun; Jia, Zian; Li, Ling | With quantitative structural measurements, we construct a biomimetic model to conduct computational study on the mechanics of different cylindrical lattices under different loadings. | Session 39: Physics of Bio-inspired Materials |
| 665 | Bioinspired materials with self-adaptable mechanical properties | Kang, Sung | Inspired by bone mineralization, we report a material system that triggers mineral formation from ionic solutions on scaffolds upon mechanical loadings so that it can self-adapt to mechanical loadings. | Session 39: Physics of Bio-inspired Materials |
| 666 | Growth and roughening of biofilms | Bravo, Pablo; Ng, Siu; Hammer, Brian; Yunker, Peter | Using high-resolution interferometry we study the evolution of surface growth and fluctuations of Vibrio cholerae strains with different rates of EPS production. | Session 40: Physics of Biofilms |
| 667 | Flow-induced symmetry breaking in growing bacterial biofilms | Pearce, Philip; Song, Boya; Skinner, Dominic; Mok, Rachel; Hartmann, Raimo; Singh, Praveen; Jeckel, Hannah; Oishi, Jeff; Drescher, Knut; Dunkel, Jorn | Here, we combine highly time-resolved single-cell live imaging with 3D multi-scale modeling to investigate the mechanisms by which flow affects the dynamics of all individual cells in growing biofilms. | Session 40: Physics of Biofilms |
| 668 | Biomechanical feedback during confined biofilm growth revealed by single-cell resolution imaging | zhang, qiuting; Yan, Jing; Li, Jian; Cohen, Tal; Lu, Haoran; nijjer, japinder | In this presentation, we will integrate single-cell live imaging, finite element modeling, mechanics theories, and mutagenesis to investigate how Vibrio cholerae biofilms grow inside agarose gels. | Session 40: Physics of Biofilms |
| 669 | Physical determinants of bacterial biofilm architecture development | Jeckel, Hannah; Díaz-Pascual, Francisco; Skinner, Dominic; Song, Boya; Jiménez Siebert, Eva; Dunkel, Jorn; Drescher, Knut | In this study we set out to determine which distinct properties of a bacterial species or strains account for the differences between the structure of biofilm microcolonies. | Session 40: Physics of Biofilms |
| 670 | Control of biofilm growth through substrate mechanics | Asp, Merrill; Patteson, Alison | Here, we report the use of synthetic polyacrylamide hydrogels with tunable stiffness and controllable pore size to assess the effects of substrate mechanics on biofilm development. | Session 40: Physics of Biofilms |
| 671 | Growth Characteristics of Pseudomonas Biofilms in Different Types of Gels | Chen, Zilei; Eccles, Mara; Gordon, Vernita | In a current study, we make use of data left from previous researches to observe bacterial attachment to a different kind of gel, the poly(ethylene glycol) diacrylate (PEGDA) hydrogels, to compare to the agar-based gel experiments. | Session 40: Physics of Biofilms |
| 672 | Biofilms deform soft surfaces | Cont, Alice; Rossy, Tamara; Persat, Alexandre | Here, we show that biofilms of the pathogens Vibrio cholerae and Pseudomonas aeruginosa can induce large deformations of soft synthetic hydrogels. | Session 40: Physics of Biofilms |
| 673 | Interfacial Dynamics in Bacterial Growth Patterns | McCalla, Scott; von Brecht, James; Wilking, James | In this talk we will discuss nonlocal pattern forming mechanisms in the context of bacterial colony formation with an emphasis on arrested fronts. | Session 40: Physics of Biofilms |
| 674 | Role of physical interactions in early stages of biofilm formations | Pokhrel, Aawaz; Yunker, Peter | Here we develop a three dimensional agent based model of biofilm formation to investigate the role of physical and biological interactions in biofilm formation. | Session 40: Physics of Biofilms |
| 675 | Revealing biomechanical feedback during biofilm growth with single-cell resolution imaging and modeling | Yan, Jing | In this talk, I will discuss about our recent progress in single-cell imaging and characterization tools to study the morphological evolution of biofilms grown under confinement in the model organism Vibrio cholerae, the agent causing the cholera pandemic. | Session 40: Physics of Biofilms |
| 676 | To Biofilm or Not To Biofilm: A Competition Between Accumulation and Dispersal | Ott, Jenna; Amchin, Daniel; Chiu, Selena; Bhattacharjee, Tapomoy; Datta, Sujit | In some cases, biofilms serve a positive purpose, such as improving health or remediating polluted water; in other cases, they negatively impact our lives, such as by causing infection or fouling equipment. | Session 40: Physics of Biofilms |
| 677 | Watching Gut Microbes Swim, Stick, and Survive | Parthasarathy, Raghuveer | I will describe this approach and experiments that have revealed how bacteria can manipulate intestinal mechanics, how antibiotics can cause collapses in gut populations by altering bacterial community morphology, and how the host immune system might sense bacterial activity. | Session 40: Physics of Biofilms |
| 678 | Emergent robustness of bacterial quorum sensing in fluid flow | Pearce, Philip; Dalwadi, Mohit | Here, we develop and apply a general theory that identifies the conditions required for QS activation in fluid flow by linking cell- and population-level genetic and physical processes. | Session 40: Physics of Biofilms |
| 679 | Simulating biofilm initiation and growth in porous media flow | Lohrmann, Christoph; Lee, Miru; Holm, Christian | We present a bacterial model based on coupling single cells to a surrounding flow. | Session 40: Physics of Biofilms |
| 680 | Experimental Method Development and Analysis of Pseudomonas aeruginosa Surface Attachment | Eccles, Mara; Chen, Zilei; Gordon, Vernita | This study analyzes growth patterns and collection methods to recommend methods for measuring attachment and surface conditions to minimize bacterial growth. | Session 40: Physics of Biofilms |
| 681 | Positive feedback between type IV pili activity and mechanosensation commits P. aeruginosa to surface associated behaviors | Talà, Lorenzo; Kühn, Marco; Negrete, Jose; Pierrat, Xavier; Vos, Iscia; Al-Mayyah, Zainebe; Inclan, Yuki; Patino, Ramiro; Engel, Joanne; Persat, Alexandre | Here we show that Chp activation by TFP provides a positive feedback on its activity. | Session 40: Physics of Biofilms |
| 682 | Phage-bacteria dynamics in spatially structured bacterial communities | Selvakumar, Hemaa; Dominguez-Mirazo, Marian; Thomas, Jacob; Diggle, Stephen; Weitz, Joshua; Curtis, Jennifer | In this study, we investigate the density-dependent dynamics arising from interactions between P. aeruginosa and phage. | Session 40: Physics of Biofilms |
| 683 | Diversity loss as a function of colony morphology | Golden, Alexander; Korolev, Kirill | We study a stochastic model for microbial colony morphology that includes nutrient dynamics and a growth instability, and observe how different colony morphologies affect genetic drift. | Session 40: Physics of Biofilms |
| 684 | Bacterial mechanosensing of substrate stiffness during biofilm initiation: a tale of two steps (and two sensors) | Wang, Liyun; Wong, Yu-Chern (” chad”);=”” blacutt,=”” jacob;=”” gordon,=”” vernita”=” | We use ultrathin and thick hydrogels coated on glass coverslips to create stiff and soft composite materials, respectively, with the same surface chemistry. | Session 40: Physics of Biofilms |
| 685 | Making biofilms easier to eat: a story of blood, bacteria, and bulk mechanics | Wells, Marilyn; Gordon, Vernita | Understanding how the production of particular polymers contributes to the bulk mechanics of a biofilm could lead to developing new methods of compromising the matrix structure and rendering the biofilm more susceptible to antibiotic treatment and/or clearance by the immune system. | Session 40: Physics of Biofilms |
| 686 | Drug effects on Enterococcus faecalis biofilms: growth, topology, and population dynamics | Guardiola Flores, Keanu; Wood, Kevin | In this talk, I will discuss our ongoing work to understand how antibiotics shape, and are reshaped by, the spatial architecture of bacterial biofilms at the single-cell level. | Session 40: Physics of Biofilms |
| 687 | Can bacteria in a biofilm sense and respond to mechanical inputs? | Niese, Brandon; Gordon, Vernita | Recent work, from our group and others, has shown that bacteria can sense and respond to mechanical cues when they are in the single-cell state. | Session 40: Physics of Biofilms |
| 688 | Self-organization of bacteria in confined interstitial biofilms | Nijjer, Japinder; Li, Changhao; Zhang, Sulin; Yan, Jing | Using Vibrio Cholerae as a model biofilm former, we examine the growth of biofilms confined at the interface of a glass and gel surface. | Session 40: Physics of Biofilms |
| 689 | A low dose of cell-wall targeting antibiotic can promote aggregation of Escherichia coli bacteria | Tavaddod, Sharareh; Dawson, Angela; Allen, Rosalind | To study how low-dose antibiotic can promote aggregation and biofilm formation, we developed an experimental assay where E. coli bacteria form aggregates in a shaken suspension upon exposure to a low dose of cell-wall targeting antibiotic. | Session 40: Physics of Biofilms |
| 690 | Mechanical behavior of a migrating cell monolayer. | Delanoe-Ayari, Helene | We observe spontaneous velocity waves, or induce a heterogeneous cell flow around an obstacle to observe cell shape changes and neighbor rearrangements. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 691 | Rigidity sensing regulates epithelial monolayer integrity | LIN, Shaozhen; Sonam, Surabhi; Balasubramaniam, Lakshmi; Prost, Jacques; Rupprecht, Jean-François; Mège, René-Marc; Ladoux, Benoît | To decipher the physical mechanism of hole opening both at the cell and tissue levels, we design a cell-based computational framework (called vertex model) whereby we evaluate two possible models where holes may either form along junctions experiencing high tensile normal stresses (model 1) or along junctions of fast shear strain (model 2). | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 692 | Clustering and ordering in cell assemblies with generic asymmetric aligning interactions | Bertrand, Thibault; d’Alessandro, Joseph; Maitra, Ananyo; Mège, René-Marc; Ladoux, Benoît; Voituriez, Raphaël | We build the corresponding active hydrodynamic theory and show that such asymmetric aligning interaction generically destroys large scale clustering and ordering. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 693 | Boundary conditions determine emergence and dynamics of density patterns in microbial suspensions | Drewes, Nicole; Fragkopoulos, Alexandros; Baeumchen, Oliver | We showed that dense suspensions of motile Chlamydomonas reinhardtii cells aggregate in 2D confinement in response to a reduction of the light intensity. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 694 | Deciphering how forces pull the nucleus during confined cell motility. | Davidson, Patricia; Amiri, Sirine; Sykes, Cécile | We thus reveal one gear of the “mechanostransduction” chain between the cytoskeleton and the nucleoskeleton. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 695 | Collective migration of cells in confinement – contact following and contact inhibition of locomotion | Zadeh, Pedrom; Camley, Brian | We build a model for CIL and CFL within the phase-field approach, which treats cells as continuously deformable objects. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 696 | Collective chemotaxis in a vertex model for confluent clusters | Lawson-Keister, Elizabeth; Manning, M Lisa | Therefore, we construct a 2D Voronoi model for a confluent tissue that incorporates feedback between individual cell properties and a biochemical signaling gradient. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 697 | A Mechano-chemical cell cycle for growing cell colonies | Li, Jintao; Schnyder, Simon; Turner, Matthew; Yamamoto, Ryoichi | We develop a simplified model of the cell cycle, the fundamental regulatory network controlling growth and division, and couple this to physical stress. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 698 | Fluctuations can induce local nematic order and extensile stress in motile cell monolayers | Vafa, Farzan; Bowick, Mark; Shraiman, Boris; Marchetti, M. Cristina | Our work shows that activity can drive either extensile or contractile stresses in tissue, depending on the relative strength of the contractility of the cortical cytoskeleton and tractions by cells on the extracellular matrix. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 699 | Hydrodynamic self-assembly of living chiral crystals | Higinbotham, Hugh; Han, Tzer; Mietke, Alexander; Chen, Yuchao; Foster, Peter; Gokhale, Shreyas; Dunkel, Jorn; Fakhri, Nikta | Here, we report on the formation of chiral crystals of starfish embryos which undergo autonomous order-disorder transitions. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 700 | Active wrinkling in viscoelastic thin sheets | Sknepnek, Rastko; Matoz Fernandez, Daniel; Stanley-Wall, Nicola; Davidson, Fordyce | In this talk, we will show that a viscoelastic thin sheet driven out of equilibrium by active structural remodeling (e.g., fast growth) develops a wide variety of shapes as a result of a competition between viscous relaxation and activity. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 701 | Unravelling the photoreceptor underlying light-switchable adhesion of Chlamydomonas by micropipette force measurements | Girot, Antoine; Catalan, Rodrigo; Vargas, Luiza; Kelterborn, Simon; Hegemann, Peter; Baeumchen, Oliver | In this presentation, we focus on the adhesion of the biflagellated unicellular model organism Chlamydomonas reinhardtii. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 702 | Motility-induced buckling and glassy dynamics regulate 3D transitions in bacterial colonies | Takatori, Sho; Mandadapu, Kranthi | In this talk, we explore the mechanisms behind the 2D-to-3D transition of motile Pseudomonas aeruginosa colonies. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 703 | Intrinsic Rhythms in a Giant Single-Celled Organism and the Interplay with Time-Dependent Drive, Explored via Self-Organized Macroscopic Waves | Afik, Eldad; Liu, Tony; Meyerowitz, Elliot | We explore the system under non-circadian periods, its relaxation times — analogous to jet lag recovery, and the limits at which the system no longer follows the period of the external drive. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 704 | Nonequilibrium polarity-induced chemotaxis: emergent Galilean symmetry and exact scaling exponents | Mahdisoltani, Saeed; Ben Alì Zinati, Riccardo; Duclut, Charlie; Gambassi, Andrea; Golestanian, Ramin | Here we propose a novel mechanism for such interactions, in the context of chemotaxis, which originates from the polarity of the particles and generalizes the well-known Keller-Segel interaction term. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 705 | The role of eDNA in the formation of biofilm streamers | Savorana, Giovanni; Vitale, Alessandra; Eberl, Leo; Stocker, Roman; Rusconi, Roberto; Secchi, Eleonora | Here, we show that a laminar flow of a diluted suspension of Pseudomonas aeruginosa PA14 around a pillar can trigger the formation of suspended filamentous biofilm structures known as streamers and that extracellular DNA (eDNA) plays a fundamental structural role in streamer formation. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 706 | Genome-scale simulations of Escherichia coli colony morphologies and genetic demixing | Dukovski, Ilija; Golden, Alexander; Segrè, Daniel; Korolev, Kirill | Here, we study how environmental factors and metabolic strategies affect morphology and genetic diversity via simulations in COMETS (Computation Of Microbial Ecosystems in Time and Space). | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 707 | 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 arising from the growth of rod-shaped bacteria at the interface of oil droplets in water. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 708 | Chemotactic smoothing of bacterial populations | Bhattacharjee, Tapomoy; Amchin, Daniel; Alert, Ricard; Ott, Jenna; Datta, Sujit | Here, we describe a previously undocumented mechanism by which bacterial populations regulate their morphology: via self-generated chemotaxis, biased motion in response to a self-generated nutrient gradient. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 709 | Light-regulated cell aggregation in confinement | Fragkopoulos, Alexandros; Vachier, Jeremy; Zwicker, David; Wilczek, Michael; Mazza, Marco; Baeumchen, Oliver | We demonstrate that under confinement this adaptation in a suspension of soil-dwelling Chlamydomonas reinhardtii cells leads to a spontaneous separation into regions of high and low cell densities. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 710 | Density phase transition of spatially confined bacteria | Karita, Yuya; Hallatschek, Oskar | In this study, we culture fly-gut-derived Acetobacter indonesiensis cells in microfluidics, and find three distinct density states sharply depending on the chamber depth. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 711 | Trail following in bacteria | Copenhagen, Katherine; Shaevitz, Joshua | We study the motion of individual M. xanthus cells as they create and follow along trails. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 712 | Growth and characteristic layering of Myxococcus xanthus active nematic droplets | Yang, Cassidy; Shaevitz, Joshua | We find that these aggregates break symmetry and are often elongated in shape with distinctively non-uniform contact angles. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 713 | Bacteria growth and self-organization at liquid interfaces can buckle and deform oil droplets | Juarez, Gabriel | Here we present experimental work where we use microfluidics and time-lapse microscopy to examine the growth of rod-shaped bacteria on stationary oil droplets with maximum diameters ranging from 10 to 200 micrometers. | Session 41: Physics of Biological Active Matter: Cell Colonies |
| 714 | From topological defects to fruiting bodies in bacterial colonies | Alert, Ricard | In this talk, I will show that, in each layer, the rod-shaped M. xanthus cells are densely packed, aligned with neighboring cells, and motile. | Session 42: Physics of Biological Active Matter: Liquids and Model Systems |
| 715 | Dynamic coacervation of a DNA Liquid | Abraham, Gabrielle; Chaderjian, Aria; Nguyen, Dan; Saleh, Omar | We aim to mimic this dynamic, self-regulating system using a model DNA liquid system that is transformed by RNA produced from in vitro transcription. | Session 42: Physics of Biological Active Matter: Liquids and Model Systems |
| 716 | A theoretical framework for active chiral filaments | Plochocka, Aleksandra; Fuerthauer, Sebastian; Shelley, Michael | Here, we develop a framework for coarse graining chiral filament-filament interactions to obtain an active gel theory for living chiral materials. | Session 42: Physics of Biological Active Matter: Liquids and Model Systems |
| 717 | Controlling membrane-less organelles via chemical reactions | Kirschbaum, Jan; Zwicker, David | We investigate how fuel-driven chemical reactions influence the properties of those organelles when the droplet material can switch between a phase separating and a soluble form. | Session 42: Physics of Biological Active Matter: Liquids and Model Systems |
| 718 | A data-driven statistical field theory of active matter | Borzou, Ahmad; Schwarz, J. M. | To begin to illuminate the underlying principles, I will present a data-driven statistical field theory for active matter—a leading candidate for quantifying living systems. | Session 42: Physics of Biological Active Matter: Liquids and Model Systems |
| 719 | Kinetics of light-switchable surface association of C. reinhardtii populations | Catalan, Rodrigo; Fragkopoulos, Alexandros; Kelterborn, Simon; Hegemann, Peter; Baeumchen, Oliver | We observe that both processes exhibit a lag response relative to the time at which blue- or red-light conditions are set and we model this feature using time-delayed Langmuir kinetics. | Session 42: Physics of Biological Active Matter: Liquids and Model Systems |
| 720 | Comparison of different approaches to single-molecule imaging of enhanced enzyme diffusion | Xu, Mengqi; Rogers, W. Benjamin; Ahmed, Wylie; Ross, Jennifer | Using this newly-designed lipid-coated/glycerol chamber, we compare two different analysis approaches for SPT: the mean-squared displacement (MSD) analysis and the jump-length analysis. | Session 42: Physics of Biological Active Matter: Liquids and Model Systems |
| 721 | Layered Liquids: A complex tensor theory of simple smectics | Paget, Jack; Shendruk, Tyler | In this work, we take inspiration from the nematic tensor order parameter and derive a novel mathematical description for confined smectic liquid crystals, characterised by a smectic complex tensor order parameter, E. | Session 42: Physics of Biological Active Matter: Liquids and Model Systems |
| 722 | Active carpets drive non-equilibrium transport and feature self-cleaning properties | Guzman-Lastra, Francisca; Löwen, Hartmut; Mathijssen, Arnold | Here, we derive the enhanced diffusivity as a function of distance from an active carpet and, following Schnitzer’s telegraph model, we cast these results into generalised Fick’s laws. | Session 42: Physics of Biological Active Matter: Liquids and Model Systems |
| 723 | Role of Active Trafficking Dynamics on the Shape and Morphogenesis of Subcellular Compartments | Rautu, Alex; Rao, Madan | We develop a general theory which allows us to study the dynamical interplay of such active processes of fusion and fission with the membrane morphology as well as the hydrodynamics of the ambient fluid. | Session 42: Physics of Biological Active Matter: Liquids and Model Systems |
| 724 | Dynamic Mode Structure of Bacterial Turbulence | Martin, Olivia; Henshaw, Richard; Guasto, Jeffrey | Here, we extend the use of modal decomposition to study the dynamical flow structure of this model active matter system. | Session 42: Physics of Biological Active Matter: Liquids and Model Systems |
| 725 | Stochastic Spatial Modeling of Attachment and Detachment Processes in Molecular Motor-Cargo Systems | Kramer, Peter; Choudhary, Abhishek; Huang, Yushen | We describe an analytical framework to characterize motor attachment or reattachment times to microtubules in a parallel architecture as a function of the physical and geometric properties of the motor, the cargo to which it is attached, and possibly a second motor attached to the same cargo and a microtubule. | Session 42: Physics of Biological Active Matter: Liquids and Model Systems |
| 726 | Photoisomerization-induced wrinkling and leakage in azobenzene-based photoswitchable solid lipid bilayer membranes | Manafirad, Arash; Oville, Christopher; Dinsmore, Anthony | Over a broad range of, we found phase separation into solid DPPC domains and azo-PC enriched domains. | Session 42: Physics of Biological Active Matter: Liquids and Model Systems |
| 727 | Computational Enzyme Design: Progress and Obstacles | Young, Naomi | This talk draws from this review to discuss the significant developments of computational enzyme design within the last five years and unique solutions to long-standing issues. | Session 43: Physics of Proteins |
| 728 | Non-Equilibrium Dynamics of a Pump Protein Measured with Multidimensional Single-Molecule Spectroscopy | King, John; talele, saurabh | Here, we study the dynamics of bacteriorhodopsin during its light-activated, multi-step catalytic cycle that results in vectorial H+ transport across a membrane. | Session 43: Physics of Proteins |
| 729 | Probing Local Structures of an Intrinsically Disordered Protein Through Single-Molecule Force Stretching Experiments | Truong, Hoang; Morgan, Ian; Saleh, Omar | Overall, we show complex elastic behaviors that reveal local structures in an IDP, and we demonstrate a framework to study the conformations of IDPs through force stretching experiments. | Session 43: Physics of Proteins |
| 730 | Protein Dynamics from Distance Predictions | Jarrett, Austin; Morris, Connor; Della Corte, Dennis | Many of these methods use machine learning techniques to generate inter-residue distance predictions. | Session 43: Physics of Proteins |
| 731 | Network inference for analyzing protein dynamics | Liu, Jenny; Keten, Sinan; Amaral, Luis A | We apply this inverse approach to two adhesion proteins, FimH and Siglec-8, to identify networks that are distinct from correlation networks and instead resemble a contact map. | Session 43: Physics of Proteins |
| 732 | Computation of exit times for potential landscapes in CRISPR binding | Rigas, Pete | In this work, an IVP associated with a stochastically driven oscillator for the exit time will be presented, from which exit times for varying potential landscapes are obtained. | Session 43: Physics of Proteins |
| 733 | The folding of a metamorphic protein | Wallin, Stefan; Seifi, Bahman | We used a hybrid sequence-structure based all-atom model to simulate the folding and fold switching of the C-terminal domain (CTD) of the bacterial transcription factor RfaH, a prototypical metamorphic protein. | Session 43: Physics of Proteins |
| 734 | Sequence-dependent mechanics of collagen proteins reflect their structural and functional organization | Al-Shaer, Alaa; Lyons, Aaron; Ishikawa, Yoshihiro; Hudson, Billy; Boudko, Sergei; Forde, Nancy | Here, we combine position-dependent flexibility analysis with single-molecule imaging by atomic force microscopy (AFM), and find that collagens exhibit variable flexibility along their backbones. | Session 43: Physics of Proteins |
| 735 | Time-resolved Infrared Structural Biology of Proteins: Bringing New Light to Protein Structural Dynamics and Function | Xie, Aihua | Time-resolved Infrared Structural Biology of Proteins: Bringing New Light to Protein Structural Dynamics and Function | Session 43: Physics of Proteins |
| 736 | Universality in activated barrier crossing | Adhikari, Sudeep; Beach, Kevin | We identify universal behavior of the barrier crossing process and demonstrate that data collapse onto a universal curve can be achieved for simulated data over a wide variety of energy landscapes having barriers of different height and shape. | Session 43: Physics of Proteins |
| 737 | Molecular Dynamics Investigations of Inward-facing and Outward-facing Isomerization of PfMATE | Hossen, Md Lokman; Bhattarai, Nisha; Gerstman, Bernard; Chapagain, Prem | To investigate this process, we performed molecular dynamics simulations of different systems of inward- and outward-facing PfMATE in the native archaeal lipid bilayer. | Session 43: Physics of Proteins |
| 738 | A local probe for evolutionary conformational changes of proteins | Das, Tamoghna; Tlusty, Tsvi | Here, we employ a purely geometric, nonlinear measure of local conformational changes and study its statistics. | Session 43: Physics of Proteins |
| 739 | Tug-of-war in motor proteins and the emergence of Levy walk | Moon, Kyungsun; Moon, Hyungseok | We have theoretically studied a random walk model based on majority rule. | Session 43: Physics of Proteins |
| 740 | Towards integrative structural biology of proteins at ultra-high resolution | Hoff, Wouter; Matsuo, Junpei; Kikukawa, Takashi; Fujisawa, Tomotsumi; Unno, Masashi; Xie, Aihua | Here we propose to use integrative structural biology to obtain insights at very high structural resolution. | Session 43: Physics of Proteins |
| 741 | Probing Dynamics of Hemeproteins in Solution by the High Sensitivity Dielectric Terahertz Spectroscopy | Doan, Luan; Seay, Sarah; Nguyen, Vinh | Probing Dynamics of Hemeproteins in Solution by the High Sensitivity Dielectric Terahertz Spectroscopy | Session 43: Physics of Proteins |
| 742 | Investigation of Electrical Conductance in Immobilized Zebrafish Cryptochrome (zfCRY4) Protein | Nguyen, Anh; Partch, Carrie; Lederman, David | In the past decades, several studies have shown that many animals, especially migratory birds, have an ability to detect and utilize the Earth’s magnetic field information to navigate their way during migration. | Session 43: Physics of Proteins |
| 743 | Computational Studies of Asymmetric Conformational Dynamics of AAA+ Machines Involved in Protein Disaggregation | Dayananda, Ashan; Dima, Ruxandra; Stan, George | To study the allosteric regulation and asymmetric conformational dynamics of this machine, we performed all-atom molecular dynamics simulations of two different conformational states (“ring” and “spiral”) of ClpB in nucleotide and/or substrate-bound or apo configurations. | Session 43: Physics of Proteins |
| 744 | A Comparison of the Slow Dynamics in the Protein Ubiquitin Predicted by the LE4PD, PCA, and tICA from a Long Equilibrium Molecular Dynamics Simulation | Beyerle, Eric; Guenza, Marina | Here, we connect the slow dynamics predicted by the LE4PD to that predicted by principal component analysis (PCA) and time-lagged component analysis (tICA). | Session 43: Physics of Proteins |
| 745 | Combining Consensus and Ensemble Docking Methods Improves Molecular Docking | Morris, Connor; Stark, Brenden; Della Corte, Dennis | We present a combined consensus and ensemble docking protocol to further improve docking predictions. | Session 43: Physics of Proteins |
| 746 | TBD | Nussinov, Ruth | TBD | Session 43: Physics of Proteins |
| 747 | Binding mechanism of SARS-CoV-2 spike protein with human ACE2 receptor | Koirala, Rajendra; Thapa, Bidhya; Khanal, Shyam; Powrel, Jhulan; Adhikari, Rajendra; Adhikari, Narayan | In the present work, we have studied the dynamical behaviour of the complex by analyzing the molecular dynamics (MD) trajectories.The major interacting residues of SARS-CoV-2CTD and hACE2 have been identified by analyzing the nonbonded interactions such as hydrogen bondings, salt bridges, hydrophobic interactions, van der Waals interactions etc. | Session 43: Physics of Proteins |
| 748 | Flow sensing in the bacterial flagellar motor of E. Coli | Sinjab, Faris; Krasnopeeva, Ekaterina; Rosko, Jerko; Pilizota, Teuta | We are characterising this response by varying the flow speed and adjusting the availability of torque-generating stator proteins, and modifying some recent biophysical models to explore possible shear flow sensing mechanisms. | Session 43: Physics of Proteins |
| 749 | Coarse-grained model of dielectric geometry-modified screened electrostatic protein-protein interactions | Dickie, Joshua; Ross, David; Hamilton, John; Wahle, Christopher; Thurston, George | To refine a coarse-grained model of protein interactions, we seek to conveniently represent how dielectric interface geometry and charge placement affect screened aqueous electrostatic interactions. | Session 43: Physics of Proteins |
| 750 | van der Waals Forces in Biomolecular Systems: from Solvation to Long-range Interaction Mechanisms | Stoehr, Martin; Gori, Matteo; Kurian, Philip; Tkatchenko, Alexandre | Here, we investigate the electronic response properties and vdW interaction in biomolecular systems within a quantum-mechanical many-body treatment. | Session 43: Physics of Proteins |
| 751 | Electron transport through single proteins, peptides and amino acids | Romero-Muñiz, Carlos; Ortega, María; Vilhena, Jose Guilherme; Diéz-Pérez, Ismael; Perez, Ruben; Cuevas, Juan Carlos; Zotti, Linda Angela | In particular, the blue-copper azurin extracted from Pseudomonas aeruginosa has been the subject of many experimental studies, although the exact transport mechanism is still under debate. | Session 43: Physics of Proteins |
| 752 | Multi-Scale Computational Study on SARS-CoV and SARS-CoV-2 | Xie, Yixin; Li, Lin | Key residues that are involved in salt bridges and hydrogen bonds are identified in this study, which may help the future drug design against COVID-19. | Session 43: Physics of Proteins |
| 753 | Structure, dynamics, and phase behaviors of novel quasi-coacervate gel composites | Jia, Di; Muthukumar, Murugappan | Here we report a novel system where charged macromolecules can simply complex with oppositely charged monomers to induce phase separation. | Session 44: Polyelectrolyte Complexation |
| 754 | Modeling phase behavior of polyelectrolyte complex coacervates using simulations | Bobbili, Sai Vineeth; Milner, Scott | We propose an idealized model and a simple simulation technique to investigate coacervate phase behavior. | Session 44: Polyelectrolyte Complexation |
| 755 | Charge density and solvent effects on polyelectrolyte complexation | Tirrell, Matthew; Neitzel, Angelika; Meng, Siqi; Fang, Yan | Thhis talk will present our studies on changing the solvent quality and the linear charge density along the chains in such complexes. | Session 44: Polyelectrolyte Complexation |
| 756 | Dynamics of Polyelectrolyte Complex Coacervates: A Molecular Dynamics Study | Liang, Heyi; Rumyantsev, Artem; Rauscher, Phillip; De Pablo, Juan | To solve this puzzle, we performed coarse-grained molecular dynamics simulations of PECCs with explicit solvent and analyzed the chain dynamics as a function of salt concentration. | Session 44: Polyelectrolyte Complexation |
| 757 | 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 44: Polyelectrolyte Complexation |
| 758 | Biomacromolecules in Ternary Complex Coacervates | Blocher McTigue, Whitney; Hardy, Jeanne; Perry, Sarah | To combat this, methods for decreasing the reliance of these cargos on the cold chain have garnered attention, with many efforts focusing on encapsulation strategies. | Session 44: Polyelectrolyte Complexation |
| 759 | Complexation of two oppositely charged Polyeletrolyte chains: Role of entropy and enthalpy | 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. | Session 44: Polyelectrolyte Complexation |
| 760 | Associative Phase Separation in Polyelectrolyte Complex Coacervates | Ma, Yuanchi; Prabhu, Vivek; Ali, Samim; Mao, Yimin | We will show new static and dynamic light scattering and small-angle neutron scattering results and discuss how the correlation length, osmotic compressibility estimates from the scattered intensity to zero angle, and relaxation times change as the coexistence curve is approached by increasing temperature. | Session 44: Polyelectrolyte Complexation |
| 761 | General trends in the structure and phase behaviour of polyelectrolyte-nanoparticle assemblies | Holkar, Advait; Toledo, Jesse; Srivastava, Samanvaya | In this presentation, we will delineate fundamental investigations into the phase behavior and structure of polyelectrolyte-NP assemblies using small angle X-ray scattering, turbidimetry and rheology with systematic variation of PE sizes and flexibility, NP sizes, and a wide range of concentrations of both components. | Session 44: Polyelectrolyte Complexation |
| 762 | Random Copolymer Polyelectrolyte Complexes and the Role of Local Heterogeneity in Removing Organic Contaminants from Water | Wang, Jeremy; Waltmann, Curt; Noe Umana Kossio, Han; Olvera De La Cruz, Monica; Torkelson, John | Random Copolymer Polyelectrolyte Complexes and the Role of Local Heterogeneity in Removing Organic Contaminants from Water | Session 44: Polyelectrolyte Complexation |
| 763 | Loop-in coacervation in non-stoichiometric polyelectrolyte mixtures | Friedowitz, Sean; Lou, Junzhe; Barker, Kayla; Xia, Yan; Qin, Jian | An asymptotic analysis in the low-salt regime shows that this loop-in behavior is caused by the osmotic pressure of the counterions confined in the coacervate due to electroneutrality, and that the effect is more prominent in solutions with stronger stoichiometric asymmetry. | Session 44: Polyelectrolyte Complexation |
| 764 | The Density and Rôle of Ions in Polyelectrolyte Complex Coacervates | Schlenoff, Joseph; Yang, Mo; Digby, Zachary; Wang, Qifeng | This talk will cover a range of PEC/salt systems to illustrate a consistent picture for the rôle of ions in complexed polyelectrolytes. | Session 44: Polyelectrolyte Complexation |
| 765 | A quartz crystal microbalance method of quantifying water-ion pair interactions in polyelectrolyte multilayers | Eneh, Chikaodinaka | In this talk, we discuss the influence of salt and polyelectrolyte on the water content of the PEM- specifically, the water associated with the polycation-polyanion (intrinsic) ion pairs, “ i”. | Session 44: Polyelectrolyte Complexation |
| 766 | Molecular Mass Dependence of Interfacial Tension in Complex Coacervation | Audus, Debra; Ali, Samim; Rumyantsev, Artem; Ma, Yuanchi; De Pablo, Juan; Prabhu, Vivek | Subsequently, we derive the dependence and show that it is independent of the functional form of the non-ideal interactions assuming that (1) the concentration of polymer is the supernatant is negligible, a good assumption far from the critical point, and (2) that the non-ideal interactions have no explicit molecular mass dependence. | Session 44: Polyelectrolyte Complexation |
| 767 | Wetting Behavior of Complex Coacervates | Balzer, Christopher; Zhang, Pengfei; Wang, Zhen-Gang | We analyze the wetting transition in systems where the polyelectrolyte adsorption is driven by electrostatic (electrowetting) and by nonelectrostatic forces (i.e. hydrogen bonding, hydrophobicity, coordination, etc.). | Session 44: Polyelectrolyte Complexation |
| 768 | Temperature, water, and ion-pairing effects in polyelectrolyte complexes and multilayers | Lutkenhaus, Jodie; Sammalkorpi, Maria; Batys, Piotr | This talk will discuss how the glass transition temperature and rheological properties relate to intrinsic ion pairing. | Session 44: Polyelectrolyte Complexation |
| 769 | Physical property scaling relationships for polyelectrolyte complex micelles 8.5.1 | Marras, Alexander; Vieregg, Jeffrey; Tirrell, Matthew | In this work, we use small angle x-ray scattering, light scattering, and electron microscopy to determine scaling behaviors of micelle shape, size, and stability for commonly used polyelectrolytes. | Session 44: Polyelectrolyte Complexation |
| 770 | Molecular Exchange Kinetics in Complex Coacervate Core Micelles | Heo, Taeyoung; Choi, SooHyung | In this study, we investigated the equilibrium exchange dynamics of C3Ms characterized by time-resolved small-angle neutron scattering (TR-SANS). | Session 44: Polyelectrolyte Complexation |
| 771 | Relaxation Dynamics in Complex Coacervate Hydrogels Formed by ABA Triblock Copolymers | Kim, Seyoung; Kim, Jung-Min; Heo, Taeyoung; Choi, SooHyung | We investigate the relaxation dynamics of the hydrogels as a function of salt concentration, accompanied by the structural characterizations. | Session 44: Polyelectrolyte Complexation |
| 772 | Complex coacervation of polymerized ionic liquids in non-aqueous solvents | Lee, Minjung; Hayward, Ryan | This study provides insight into the effect of low dielectric solvents on complex coacervation, which has not been widely studied due to the limited solubility of most polyelectrolytes in these media. | Session 44: Polyelectrolyte Complexation |
| 773 | Electrostatic Correlations Based on Increasing Bjerrum Length with Temperature Sufficient to Model Lower Critical Solution Temperature in Polyelectrolyte Complex Coacervates | Ylitalo, Andrew; Balzer, Christopher; Zhang, Pengfei; Wang, Zhen-Gang | Here, we show that electrostatic correlations based on a Bjerrum length that increases with temperature is sufficient to model LCST in a symmetric polyelectrolyte and salt solution, using both Voorn-Overbeek and a liquid state theory. | Session 44: Polyelectrolyte Complexation |
| 774 | Emulsion macrophase transfer for stabilizing membraneless polyelectrolyte complex coacervate droplets | Agrawal, Aman; Hernandez, Rony; Douglas, Jack; Karim, Alamgir | In this experimental work, we explored the interfacial properties of membraneless polyelectrolyte complex coacervate droplets prepared in a controlled saline environment via emulsion macrophase transfer. | Session 44: Polyelectrolyte Complexation |
| 775 | Processing Dependence of Polyelectrolyte Complex Microstructure | Edwards, Chelsea; Lakkis, Kareem; Helgeson, Matthew | Here, we investigate the mechanism of polyelectrolyte complex (PEC) growth and its sensitivity to flow processing. | Session 44: Polyelectrolyte Complexation |
| 776 | Hybrid Electrostatic-Covalent Hydrogels | Li, Defu; Göckler, Tobias; Srivastava, Samanvaya | In this presentation, we will discuss our investigations on hybrid hydrogels comprising interpenetrating PEC and covalent networks. | Session 44: Polyelectrolyte Complexation |
| 777 | Growth and dissolution of crystal nuclei in poly( L-lactic acid) (PLLA) in Tammann’s development method | Andrianov, Ruslan; Androsch, René; Mukhametzyanov, Timur; Schick, Christoph | Growth and dissolution of crystal nuclei in poly( L-lactic acid) (PLLA) in Tammann’s development method | Session 45: Polymer Crystals and Crystallization |
| 778 | Flow-Induced Crystallization of Polymers during Multi-Axial Deformation | Nie, Cui; Sheng, Junfang; Chen, Wei; Zhao, Jingyun; Yu, Wancheng; Li, Liangbin | Considering the phenomenon of frustrating SIC for natural rubber during biaxial stretching, here we proposed a new model for SIC based on the results of theoretical calculation, which decouples the free energy contributions of chain orientation from that of conformational entropy reduction. | Session 45: Polymer Crystals and Crystallization |
| 779 | Effect of Substrate Interaction on Thermodynamics of Prefreezing | Tariq, Muhammad; Dolynchuk, Oleksandr; Thurn-Albrecht, Thomas | 1 Phenomenological theory of prefreezing 2 predicts that the transition temperature Tmax depends primarily on the difference of the interfacial energies Δ γ = γsub,melt – ( γsub,cry + γcry,melt), whereas the minimum jump of thickness lmin at Tmax is controlled by the ratio ( γsub,cry + γcry,melt)/ γsub,melt. | Session 45: Polymer Crystals and Crystallization |
| 780 | In Situ Grazing Incidence X-Ray Scattering For Monitoring Semi-Crystalline Polymer Dissolution, Recrystallization, and Morphology Mechanisms with Solvent Vapor Treatment | Bliesner, Samuel; Parker, Tara; Albert, Julie | Herein, we apply grazing incidence X-ray scattering techniques in situ to probe the mechanisms of polymer dissolution during solvent uptake and recrystallization behavior during solvent removal aiming to understand why we observe new morphologies in semicrystalline PCL thin films. | Session 45: Polymer Crystals and Crystallization |
| 781 | Manipulation of Minority Block Crystallization in Asymmetric PEO-b-PCL Copolymers | VanHorn, Ryan; Ashley, Alex; Tower, Cole | Manipulation of Minority Block Crystallization in Asymmetric PEO-b-PCL Copolymers | Session 45: Polymer Crystals and Crystallization |
| 782 | Effects of phase separation and interfaces on incompatible polymer crystallization | Zhang, Wenlin; Zou, Lingyi | We apply molecular dynamics (MD) simulations to investigate the roles of phase separation and interfaces in the crystallization of incompatible polymer blends. | Session 45: Polymer Crystals and Crystallization |
| 783 | 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 45: Polymer Crystals and Crystallization |
| 784 | Bowls, Vases and Goblets – Polymer and Nanocomposite Morphology Revealed by Optical Tomography | Yang, Shu-gui; Wei, Zhen-zhen; Ungar, Goran; Cseh, Liliana; Zeng, Xiangbing | Here we present first such images obtained by confocal microscopy using appropriate sample preparation and image processing. | Session 45: Polymer Crystals and Crystallization |
| 785 | Polymer Crystallization at Curved Liquid/Liquid Interface | Staub, Mark; Li, Christopher | The methods commonly employed tend to provide particles that have simple morphology of spheres or cylinders that are inherently fluidic and dynamic due to the long chain nature of macromolecules. | Session 45: Polymer Crystals and Crystallization |
| 786 | Effect of Polymorphism on Isothermal Crystallization Kinetics of Long-Spaced Precision Polyacetals | Alamo, Rufina; Zhang, Xiaoshi; Marxsen, Stephanie; Ortmann, Patrick; Mecking, Stefan | Effect of Polymorphism on Isothermal Crystallization Kinetics of Long-Spaced Precision Polyacetals | Session 45: Polymer Crystals and Crystallization |
| 787 | Measuring Flow-Induced Crystallization Kinetics of Polyethylene after Processing | Kearns, Kenneth; Scherzer, Justin; Fielitz, Tom; Chyasnavichyus, Marius; Monaenkova, Daria; Moore, Jonathan; Nicholson, David; Andreev, Marat; Rutledge, Gregory | Here we will describe development of a new methodology whereby the effect of flow on crystallization kinetics in polyethylene can be determined after an article is formed. | Session 45: Polymer Crystals and Crystallization |
| 788 | Thickness and Crystallinity Dependent Swelling of Poly(ethylene oxide)/Poly(methyl methacrylate) Blend Films | Wang, Shiping; Albert, Julie; Vogt, Bryan | In this study, we probed the amorphous phase of thin film immiscible blends of poly(methyl methacrylate) (PMMA) and semi-crystalline poly(ethylene oxide) (PEO) and investigated how blend composition and film thickness influence film swelling under methyl ethyl ketone (MEK) vapor atmosphere. | Session 45: Polymer Crystals and Crystallization |
| 789 | Evaluation The Hydrogen Bonding in Stereocomplex Poly(lactic acid) by Terahertz Spectroscopy | Hirata, Junya | Here, we report on the terahertz spectroscopic investigation of the hydrogen bond formation between the two enantiomeric molecular chains in the stereocomplex (sc) PLA [1]. | Session 45: Polymer Crystals and Crystallization |
| 790 | Crystallization of molecular bottlebrush crystallization: symmetry breaking via polymer chain overcrowding | Li, Christopher; Qi, Hao; Wilk, Jeffrey; Staub, Mark; Zhao, Bin | In this talk, we discuss the crystallization behavior of crystalline molecular bottlebrush (mBB) polymers. | Session 45: Polymer Crystals and Crystallization |
| 791 | Flow Induced Crystallization: Insights from Molecular Simulation | Rutledge, Gregory; Nicholson, David; Yi, Peng | 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 45: Polymer Crystals and Crystallization |
| 792 | Simulation Study of Crystallization and Glass Transition of Polymers Interacting with the Square-Well Potential | Herranz, Miguel; Karayiannis, Nikos; Foteinopoulou, Katerina; Laso, Manuel | We employ Monte Carlo simulations [1] to study the phase behavior of linear, freely jointed chains whose spherical monomers interact through the square well potential [2]. | Session 45: Polymer Crystals and Crystallization |
| 793 | GPU-accelerated Wang-Landau Simulation of Polymer Crystallization | Kawak, Pierre; Banks, Dakota; Tree, Douglas | We will discuss the challenges with this approach and our recent progress. | Session 45: Polymer Crystals and Crystallization |
| 794 | Long term evolution of morphology, melting, and crystal-crystal transitions facilitated by dynamic bond exchange in ethylene dynamic networks | Soman, Bhaskar; Evans, Christopher | Long term evolution of morphology, melting, and crystal-crystal transitions facilitated by dynamic bond exchange in ethylene dynamic networks | Session 45: Polymer Crystals and Crystallization |
| 795 | Crystallization Kinetics of Polyamide 66 Blends | Zhang, Xiaoshi; Mendis, Gamini; Buzinkai, John; Rhodes, Alicya | Crystallization Kinetics of Polyamide 66 Blends | Session 45: Polymer Crystals and Crystallization |
| 796 | 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 lmin at Tmax. | Session 45: Polymer Crystals and Crystallization |
| 797 | Molecular Dynamics, Phase Transition, and Structural Organization in Configurationally and Conformationally Disordered Polymer Crystal | Kafle, Navin; Miyoshi, Toshikazu | We report a new class of structural disorder, “ configurational disorder coupled with conformational flexibility ( CDCF)” in polymer crystal. | Session 45: Polymer Crystals and Crystallization |
| 798 | Unlayered–Layered Crystal Transition in Long-Spaced Aliphatic Polyesters | Marxsen, Stephanie; Häußler, Manuel; Mecking, Stefan; Alamo, Rufina | We report the first known instance where layered crystal formation is bypassed by rapid quenching. | Session 45: Polymer Crystals and Crystallization |
| 799 | Cold Crystallization in Poly(lactic acid) (PLA) Induced by Various Forms of Pre-deformation | Smith, Travis; Wang, Shi-Qing | In a prior publication 1 we have shown how brittle PLA can be made ductile by uniaxial melt extension and resistant to heat well above its T g of 60 oC. | Session 45: Polymer Crystals and Crystallization |
| 800 | Paradigm in the growth kinetic theories of lamellar polymer crystals | Hu, Wenbing | Paradigm in the growth kinetic theories of lamellar polymer crystals | Session 45: Polymer Crystals and Crystallization |
| 801 | Evaporation and deposition of perovskite multisolvent nanoinks | Jeong, Woojun; OH, GUN; Kim, Hyo Eun; Weon, Byung Mook | To understand complexity in evaporation and deposition of perovskite multisolvent nanoinks, we suggest a new physical model that quite well works in perovskite multisolvent nanoinks. | Session 45: Polymer Crystals and Crystallization |
| 802 | Entropy Driven Ostwald’s Stage Rule and Ripening in Polymer Crystallization | Laso, Manuel; Herranz, Miguel; Benito, Javier; Foteinopoulou, Katerina; Karayiannis, Nikos | We present results on the spontaneous crystallization of a very extensive system (54 chains of 1000 hard sphere monomers) by means of a suite of Monte Carlo (MC) moves. | Session 45: Polymer Crystals and Crystallization |
| 803 | A “universal" dependence of the glass transition temperatures in polymers on molecular weight? | Olmsted, Peter; Reynolds, Matthew; Baker, Daniel; Masurel, Robin; Mattsson, Johan | Here we present new data from a wide range of different polymers, and together with literature data demonstrate a remarkable scaling form. | Session 46: Polymer Glasses |
| 804 | Effect of entanglements on the glass transition behavior of polymer chains in a melt | Singh, Manjesh; Hsu, Hsiao-Ping; Kremer, Kurt | In the present work, we study the effect of entanglements on the glass transition behavior of high molecular weight polymers, by comparing disentangled and entangeled melts of high molecular weight polystyrene of identical molecular weight. | Session 46: Polymer Glasses |
| 805 | Block Copolymer Micelle Core Tg Can Be Determined by Corona NMR T2 Relaxation Measurements | Kim, Hyun Chang; Fesenmeier, Daniel; Wee, Hansol; Won, You-Yeon | Therefore, this study establishes that corona T 2 measurements can be used to determine the micelle core T g. | Session 46: Polymer Glasses |
| 806 | Surface glass transition of polymer films supported by a weakly interacting substrate | YAN, Jinsong; Xu, Jianquan; Tsui, Ophelia; Weng, Lu-Tao | We tentatively interpret these results based on de Genne’s sliding chain motion. | Session 46: Polymer Glasses |
| 807 | Sequence Effects on the Glass Transition – Suppression from Block to Alternating Copolymers | Drayer, William; Simmons, David | Here, we report on results of bead-spring molecular dynamic simulations probing the effect of copolymer sequence on Tg suppression. | Session 46: Polymer Glasses |
| 808 | Structural relaxation in a polymeric glass well below Tg | Song, Hosup; Medvedev, Grigori; Caruthers, James | We report on linear viscoelastic experiments on an epoxy material, where the linear viscoelastic shear storage and loss isotherms were obtained for a wide temperature range both above Tg and deep in the glassy state. | Session 46: Polymer Glasses |
| 809 | Temperature dependence of the relaxation time for a family of glass formers with systematically varying architecture | Medvedev, Grigori; Ni, Yelin; Caruthers, James | Temperature dependence of the relaxation time for a family of glass formers with systematically varying architecture | Session 46: Polymer Glasses |
| 810 | Using TS2 Model to Describe the Dynamics of Amorphous Random Copolymers or Miscible Polymer Blends near the Glass Transition | Ginzburg, Valeriy | In particular, we apply the model to the case of PS-PMMA random copolymers, and successfully describe the dielectric spectroscopy results for the α- and β-relaxation times. | Session 46: Polymer Glasses |
| 811 | Temperature Dependence Free Volume and Dynamic Heterogeneity in Polymer Melt | Cheng, He; Han, Zehua; Jiao, Guisheng; Han, Charles | Temperature Dependence Free Volume and Dynamic Heterogeneity in Polymer Melt | Session 46: Polymer Glasses |
| 812 | Mobility in Pressure-Densified and Pressure-Expanded Polystyrene Glass: Tests of the KAHR Model | zhao, xiao; Grassia, Luigi; Simon, Sindee | Mobility in Pressure-Densified and Pressure-Expanded Polystyrene Glass: Tests of the KAHR Model | Session 46: Polymer Glasses |
| 813 | Effects of Coarse-Graining on Molecular Dynamics Simulations of Craze Formation in Polystyrene Glass | Wang, Jiuling; Ge, Ting; Robbins, Mark | We perform molecular dynamics simulations of craze formation in glassy polystyrene using a United-Atom (UA) model and a Coarse-Grained (CG) model. | Session 46: Polymer Glasses |
| 814 | Fracture Mechanical Behaviors of Various Polymers from Brittle Glasses to Elastomers | Wang, Shi-Qing; Smith, Travis; Gupta, Chaitanya Ramanand | Fracture Mechanical Behaviors of Various Polymers from Brittle Glasses to Elastomers | Session 46: Polymer Glasses |
| 815 | Mechanical spectral hole burning in glassy polymers | Mangalara, Satish Chandra Hari; Paudel, Shreejaya; McKenna, Gregory | In the current work, mechanical spectral hole burning (MSHB), an extension of LAOS methodology, has been applied on two amorphous glassy polymers, poly(methyl methacrylate) (PMMA) and polycarbonate to investigate the non-linear dynamics close to the β transition [1]. | Session 46: Polymer Glasses |
| 816 | Understanding the chain-length-dependent relaxation dynamics in polymeric glass-formers | Mattsson, Johan; Baker, Daniel; Reynolds, Matthew; Masurel, Robin; Olmsted, Peter D | Here, we present experimental results of the M-dependence of both the structural (α) relaxation process, which controls the glass transition, and faster secondary relaxation processes for polymers of varying chain flexibility. | Session 46: Polymer Glasses |
| 817 | Effects of Heterogeneous Segmental Friction on the Multi-Scale Dynamics of Polymer Nanocomposites | Young, Walter; Saez, Joseph; Kumlin, Thomas; Fukao, Koji; Katsumata, Reika | The effect of 2VP content in the copolymer on the multi-scale dynamics of the system will be discussed in this presentation. | Session 47: Polymer Nanocomposites: Dynamics |
| 818 | Viscoelastic Properties of Wrinkled Graphene Reinforced Polymer Nanocomposites – Effect of Interlayer Sliding Among Graphene Sheets | Wang, Yitao; Breslin, Jane; Chiang, Cho Chun; Meng, Zhaoxu | Building upon the developed coarse-grained models of MLGS and PMMA coupled with molecular dynamics simulations, we have systematically investigated wrinkled MLGS reinforced PMMA nanocomposites with different numbers of graphene layers and different configurations of the wrinkles. | Session 47: Polymer Nanocomposites: Dynamics |
| 819 | Dynamical Decomposition in Model Polymer Nanocomposites under Creep | Yang, Entao; Pressly, James; Natarajan, Bharath; Winey, Karen; Riggleman, Robert | We prove that our decomposition can be further expanded to PNCs under creep, at least within the linear response region. | Session 47: Polymer Nanocomposites: Dynamics |
| 820 | 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 47: Polymer Nanocomposites: Dynamics |
| 821 | Dynamic Properties of Filled Elastomers | Dhara, Deboleena; Rahman, Md Anisur; Abbas, Zaid; Benicewicz, Brian; Couty, Marc; Vlassopoulos, Dimitris; Kumar, Sanat | In this study, we use polymer grafted silica particles to get better control over the dispersion of the particles in an elastomeric matrix. | Session 47: Polymer Nanocomposites: Dynamics |
| 822 | Dynamics of Nanorods in Polymer Melts | Wang, Jiuling; Ge, Ting; O’Connor, Thomas; Grest, Gary | We perform molecular dynamics simulations of thin nanorods in polymer melts, where the rod diameter is equal to the monomer size. | Session 47: Polymer Nanocomposites: Dynamics |
| 823 | Unusual High-Frequency Mechanical Properties of Polymer Grafted Nanoparticle Melts | Jhalaria, Mayank; Cang, Yu; Huang, Yucheng; Benicewicz, Brian; Kumar, Sanat; Fytas, George | We use Brillouin light scattering to characterize the high-frequency mechanical response of polymer-grafted nanoparticle (GNP) melts where the grafted chain molecular weight and grafting density is systematically varied at fixed NP size (diameter, D=16 nm). | Session 47: Polymer Nanocomposites: Dynamics |
| 824 | Magnetic Heat Generation Mechanisms of Iron Oxide–Poly(ethylene oxide) Nanocomposites | Weiblen, Donovan; Rende, Deniz; Akcora, Pinar; Ozisik, Rahmi | Magnetic Heat Generation Mechanisms of Iron Oxide–Poly(ethylene oxide) Nanocomposites | Session 47: Polymer Nanocomposites: Dynamics |
| 825 | Structure and dynamics of polymer nanocomposites with different interactions | Genix, Anne-Caroline; bocharova, Vera; Sokolov, Alexei; Oberdisse, Julian | In the second polydisperse and disordered SB system, we propose a reverse Monte-Carlo analysis of the scattering data giving access to NP aggregate mass distributions. | Session 47: Polymer Nanocomposites: Dynamics |
| 826 | Effect of polymer-nanoparticle interaction strength on viscoelastic creep attenuation in polymer nanocomposites | Pressly, James; Yang, Entao; Bailey, Eric; Denby, Tia; Natarajan, Bharath; Riggleman, Robert; Winey, Karen | In this study, we examine the long-term creep behavior of a model nanocomposite system consisting of 13 and 52 nm diameter silica nanoparticles (NPs) dispersed in a matrix of 200 kg/mol poly(2-vinylpyridine) (P2VP). | Session 47: Polymer Nanocomposites: Dynamics |
| 827 | Solvent induced phase behavior 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 coarsen the in-plane and out-of-plane surface patterns, to over 3 and 20 times respectively, by using a direct solvent immersion annealing (DIA) method. | Session 47: Polymer Nanocomposites: Dynamics |
| 828 | Chain Conformations in Model Polymer-Grafted Nanoparticle Monolayers | Liesen, Nicholas; Hall, Lisa | Chain Conformations in Model Polymer-Grafted Nanoparticle Monolayers | Session 48: Polymer Nanocomposites: Structure and Property |
| 829 | Effects of Chain Length on the Structure and Dynamics of Semi-Dilute Nanoparticle-Polymer Composites | Liu, Ari; Emamy, Hamed; Douglas, Jack; Starr, Francis | We use molecular dynamics simulations to study how chain length affects the structure and dynamics of polymer-nanoparticle (NP) composites at a semi-dilute NP concentration with an ideal dispersion of NPs. | Session 48: Polymer Nanocomposites: Structure and Property |
| 830 | Nanoscale Structure-Property Relations in Self-Regulated Polymer Grafted Nanoparticle Structures | McClimon, John; Maguire, Shawn; Bilchak, Connor; Keller, Austin; Fulco, Sage; Turner, Kevin; Composto, Russell; Carpick, Robert | Using a combination of atomic force microscopy (AFM), AFM nanoindentation, and optical microscopy, we show that these self-regulated structures lead to nanocomposites with increased modulus, hardness, and thermal stability compared to analogous PMMA/SAN blends. | Session 48: Polymer Nanocomposites: Structure and Property |
| 831 | Strain hardening from deformation-induced nanoparticle-nanoparticle interaction of polymer nanocomposites | Sun, Ruikun; Melton, Matthew; Zuo, Xiaobing; Cheng, Shiwang | In this work, we investigate the roles of external deformation on the nanoparticle-nanoparticle interactions through a combination of small-angle x-ray scattering and rheology. | Session 48: Polymer Nanocomposites: Structure and Property |
| 832 | Enhancing the Fracture Toughness of Polymer-Infiltrated Nanoparticle Films via Polymer Bridging and Entanglement | Qiang, Yiwei; Lee, Daeyeon; Turner, Kevin | In the present work, a thin-film fracture testing method based on the double cantilever beam (DCB) specimen is developed and used to investigate the fracture properties of polymer-infiltrated nanoparticle films. | Session 48: Polymer Nanocomposites: Structure and Property |
| 833 | Molecular Dynamics Simulations of Polymer-Grafted Nanoparticle Monolayers | Hall, Lisa | Here, we use coarse-grained molecular dynamics (MD) simulations to show how these factors interact to set the interparticle spacing, interpenetration and entanglements of polymers on adjacent particles, and mechanical properties of PGN monolayers. | Session 48: Polymer Nanocomposites: Structure and Property |
| 834 | Correlating Polymer Morphology to Rheological Properties in PEO / SiO2 nanocomposites | Chrissopoulou, Kiriaki; Kogchylakis, Sokratis; Anastasiadis, Spiros | In this work we report on the rheological behavior of series of poly(ethylene oxide) / silica, PEO/SiO 2, nanocomposites through oscillatory shear rheology measurements. | Session 48: Polymer Nanocomposites: Structure and Property |
| 835 | Using in situ polymerizations to create polymer/inorganic nanoparticle hybrid materials | LaNasa, Jacob; Hickey, Robert | Using in situ polymerizations to create polymer/inorganic nanoparticle hybrid materials | Session 48: Polymer Nanocomposites: Structure and Property |
| 836 | Structure of Polymer-Grafted Nanoparticle Melts | Midya, Jiarul; Rubinstein, Michael; Kumar, Sanat; Nikoubashman, Arash | To better understand this partitioning, we develop a two-layer model, representing the grafted polymer around a NP by spherical dry and interpenetration layers. | Session 48: Polymer Nanocomposites: Structure and Property |
| 837 | Strong Preparation Effects on the Morphology and Gas Transport Properties of Polymer Grafted Nanoparticle Membranes | Chan, Sophia; Jhalaria, Mayank; Huang, Yucheng; Benicewicz, Brian; Fukuto, Masafumi; Li, Ruipeng; Kumar, Sanat | In an attempt to remedy the incompatibility, we chemically grafted the polymer to the nanoparticle and found these polymer grafted nanoparticle (PGN) films yielded significantly high enhancements of gas permeabilities relative to that of the neat polymer. | Session 48: Polymer Nanocomposites: Structure and Property |
| 838 | Direct visualization of the nanoparticle rearrangement of polymer nanocomposites under deformation by scanning electron microscopy | Melton, Matthew; Cheng, Shiwang | In this work, the roles of the external deformation on the spatial rearrangement of individual particles or nanoparticle clusters will be mapped out through a combination of scanning electron microscopy and rheology. | Session 48: Polymer Nanocomposites: Structure and Property |
| 839 | Mesostructured Metal Superconductors via Block Copolymer Nanocomposites: Quantum Metamaterials from Soft Matter | Thedford, R. Paxton; Gruner, Sol; Wiesner, Ulrich | Here we will report on a versatile approach to mesostructured metal superconductors via block copolymer nanocomposite formation. | Session 48: Polymer Nanocomposites: Structure and Property |
| 840 | Theory of segmental relaxation and shear elasticity in polymer nanocomposites | Zhou, Yuxing; Schweizer, Kenneth | We recently studied dynamic elasticity in melt polymer nanocomposites (PNCs) using naïve mode coupling theory with structural inputs obtained from PRISM theory (J. Chem. | Session 49: Polymer Nanocomposites: Surfaces and Interfaces |
| 841 | Molecular Orientation of Phenyl Groups at Graphene/Polystyrene Interface | Kumar, Nityanshu; Singla, Saranshu; Yang, Feipeng; Foster, Mark; Tsige, Mesfin; Dhinojwala, Ali | Here, we report the use of interface-sensitive sum-frequency generation spectroscopy (SFG), molecular dynamics (MD) simulations, and density functional theory (DFT) to study the orientation of polystyrene chains next to graphene/polystyrene interface. | Session 49: Polymer Nanocomposites: Surfaces and Interfaces |
| 842 | Effect of Chemical Heterogeneity and Architecture of the Interphase on the Rheological Behavior of Polymer Nanocomposites | Wu, Di; Akcora, Pinar | Effect of Chemical Heterogeneity and Architecture of the Interphase on the Rheological Behavior of Polymer Nanocomposites | Session 49: Polymer Nanocomposites: Surfaces and Interfaces |
| 843 | Investigation of polymer behavior confined in the heterogeneous environment using a 2-dimensional model nanocomposite | Gong, Chen; Weiblen, Donovan; Rende, Deniz; Wu, Di; Akcora, Pinar; Ozisik, Rahmi | In the current work, a 2-dimensional model nanocomposite is adopted to help understand local thermal properties and dynamics at the heterogeneous interface. | Session 49: Polymer Nanocomposites: Surfaces and Interfaces |
| 844 | Photostability of Organic Glasses under Extreme Nanoconfinement | Chen, Yueli; Wang, Haonan; Shamsabadi, Ahmad; Fakhraai, Zahra | Previous work has established capillary rise infiltration (CaRI) technique can induce extreme nanoconfinement and significantly affect the properties of materials. | Session 49: Polymer Nanocomposites: Surfaces and Interfaces |
| 845 | The Critical Role of the Interfacial Layer in Polymer Nanocomposites | Sokolov, Alexei | In this talk we overview recent studies on structure and dynamics of the interfacial layer in various polymer nanocomposites (PNCs). | Session 49: Polymer Nanocomposites: Surfaces and Interfaces |
| 846 | Characteristics of the bound polymer layer in polymer nanocomposites | Lin, Emily; Wang, Kaitlin; Frischknecht, Amalie; Winey, Karen; Riggleman, Robert | In this study, we used classical density functional theory (DFT) calculations and molecular dynamics (MD) simulations to characterize the effect of polymer-nanoparticle interaction, polymer chain length, and nanoparticle size on the polymer conformation and adsorption thermodynamics and dynamics in the bound polymer layer. | Session 49: Polymer Nanocomposites: Surfaces and Interfaces |
| 847 | Molecular Design of Hairy Nanocrystals for Elastomeric Reinforcement | Srivastava, Aarushi; Zhao, Yihong; Meyerhofer, John; Jia, Li; Foster, Mark | Molecular Design of Hairy Nanocrystals for Elastomeric Reinforcement | Session 49: Polymer Nanocomposites: Surfaces and Interfaces |
| 848 | Modifying the surface properties of polymer films by utilizing polymer/inorganic nanocomposites | Anastasiadis, Spiros; Krasanakis, Fanourios; Chatzaki, Thaleia-Michaela; Theodorakis, Antigonos; Chrissopoulou, Kiriaki | In this work, we report on the development of superhydrophobic and water repellent polymer nanocomposite coatings deposited on soft polyethylene, PE, substrates by utilizing nanoadditives of different geometries and sizes. | Session 49: Polymer Nanocomposites: Surfaces and Interfaces |
| 849 | Polymer/Graphene oxide nanocomposites: Effect of the interfacial interactions on the structure and properties. | Krasanakis, Fanourios; Karnis, Ioannis; Rissanou, Anastassia; Karatasos, Konstantinos; Chrissopoulou, Kiriaki | In this work, nanohybrids of either linear or hyperbranched polymers and graphene oxide (GO) of varying degree of oxidation are developed to investigate the effect of the different hydrophilicity of the filler on the final structure and properties of the nanohybrids. | Session 49: Polymer Nanocomposites: Surfaces and Interfaces |
| 850 | Nano-indentation of nanocomposite polyester coatings | Ahuja, Suresh | The aim of this study was to compare and analyze the mechanical response of nano-indentation loading on surfaces and interfaces of polyester films both linear and cross-linked. | Session 49: Polymer Nanocomposites: Surfaces and Interfaces |
| 851 | Revealing the structures and dynamics of isotactic polypropylene bound to carbon fibers | Huang, Zhixing; Nakanishi, Yohei; Endoh, Maya; Uchida, Kiminori; Yamada, Takeshi; Mita, Kazuki; Koga, Tad | Here we present the structures and dynamics of the BPL layer formed on carbon fiber (CF) surfaces. | Session 49: Polymer Nanocomposites: Surfaces and Interfaces |
| 852 | Multiple roles of bound polymer chains in rubber reinforcement | Koga, Tad; Salatto, Daniel; Carrillo, Jan-Michael; Endoh, Maya; Masui, Tomomi; Kishimoto, Hiroyuki; Taniguchi, Takashi; Tyagi, Madhusudan; Sakai, Victoria; Kruteva, Margarita; Richter, Dieter; Nagao, Michihiro | To address this issue, we tackle the critical, but unsolved issue in the field: the roles of polymer chains bound to the filler surface in improving mechanical properties. | Session 49: Polymer Nanocomposites: Surfaces and Interfaces |
| 853 | Magneto-optical Materials and Polymers: Determining Structure Property Relationships | Swager, Timothy | Magneto-optical Materials and Polymers: Determining Structure Property Relationships | Session 50: Polymer Physics Prize Symposium 2021 |
| 854 | High-Efficiency Organic Solar Cells Based on Polymer Donors: The Impact of Non-Fullerene Acceptors | Bredas, Jean-Luc | In this presentation, we discuss how the combination of state-of-the-art electronic-structure calculations and molecular dynamics simulations together with the results of temperature-dependent electroluminescence experiments: (i) allows a reliable description of the nature and energetic distribution of the CT electronic states; (ii) offers a unified description of the non-radiative voltage losses in both fullerene-based and nonfullerene-based devices; and (iii) provides clear guidance for the rational design of next-generation high-efficiency OSC blends [2]. | Session 50: Polymer Physics Prize Symposium 2021 |
| 855 | Polymer Physics Prize (2021): Polymer-Based Photovoltaics | Jenekhe, Samson | I will discuss select examples of our work in this area, including: (i) blends of a small-molecule non-fullerene acceptor (NFA) with a donor polymer; and (ii) all-polymer solar cells (all-PSCs) composed of both donor and acceptor polymers. | Session 50: Polymer Physics Prize Symposium 2021 |
| 856 | Programmable Biologic Drug Delivery using Electrostatic Polymer Assembly | Hammond, Paula | We have used this method to develop thin films that can encapsulate and release proteins and biologic drugs such as growth factors with highly preserved activity from the surfaces of biomedical implants or wound dressings with sustained release over periods of several days. | Session 50: Polymer Physics Prize Symposium 2021 |
| 857 | Skin-inspired Organic Electronics | Bao, Zhenan | In this talk, I will describe the design of organic electronic materials to mimic skin functions. | Session 50: Polymer Physics Prize Symposium 2021 |
| 858 | Facile equilibration of fully-entangled semiflexible bead-spring polymer melts | Dietz, Joseph Fox; Kröger, Martin; Hoy, Robert | Here we overcome this issue by combining DBH with the use of core-softened pair potentials. | Session 51: Polymer Rheology |
| 859 | Dynamics of bottlebrush polymers in dilute solution | Dutta, Sarit; Sing, Charles | We present results from Brownian Dynamics simulations with hydrodynamic interaction on bottlebrush dynamics in dilute solution, emphasizing the role of side chain length on the intramolecular structure and rheological properties. | Session 51: Polymer Rheology |
| 860 | Obtaining analytic expressions for entanglement-related properties; does the choice of topological-analysis method matter? | Hoy, Robert; Dietz, Joseph; Kröger, Martin | We show that the recently developed unified analytic expressions [Hoy, R.S. and Kröger, M., Phys. | Session 51: Polymer Rheology |
| 861 | Measurement of segmental dynamics of polymer glasses in the pre-yield regime | XING, ENRAN; Bennin, Trevor; Ricci, Josh; Ediger, Mark | Here, we modify the photobleaching method by performing a deformation within a single optical measurement and measure the segmental dynamics in the pre-yield regime. | Session 51: Polymer Rheology |
| 862 | Construction of a highly coarse-grained model for cis-polybutadiene with slip-springs for rheological properties | Schneider, Ludwig; Behbahani, Alireza; Rissanou, Anastassia; Bačová, Petra; Jana, Pritam; Li, Wei; Doxastakis, Manolis; Polinska, Patrycja; Burkhart, Craig; Harmandaris, Vagelis; Mueller, Marcus | We present a method to use dynamical observables from atomist and Lennard-Jones beads spring simulations to construct a highly coarse-grained model via a top-down parameter matching. | Session 51: Polymer Rheology |
| 863 | How to measure effect of solvent and charged groups on polymer excluded volume and Kuhn length | Jacobs, Michael; Sayko, Ryan; Dobrynin, Andrey | Here we present an approach based on scaling relationship between solution correlation length ξ≈lgν/B and number of monomers per correlation blob g for polymers with monomer projection length l. Numerical coefficient B and exponent v are determined by solvent quality for the polymer backbone, chain Kuhn length and type and strength of monomer-monomer interactions at different length scales starting from solutions correlation length down to thermal blob length scales. | Session 51: Polymer Rheology |
| 864 | Physically Intuitive Continuum Mechanics Model for QCM Applied to Obtain the Frequency-Dependent Storage and Loss Modulus of PDMS Within the Glass Transition Regime | Gagnon, Yannic; Burton, Justin; Roth, Connie | We present a continuum mechanics model with no mathematical approximations that numerically solves for the viscoelastic properties of the polymer, while preserving the model’s intuitive physics formulation. | Session 51: Polymer Rheology |
| 865 | Dynamics and Rheology of cis-1,4-Polybutadiene melts through Systematic Bottom-up Coarse-grained Simulations | Foroozani Behbahani, Alireza; Schneider, Ludwig; Rissanou, Anastassia; Chazirakis, Antonis; Bačová, Petra; Jana, Pritam; Li, Wei; Doxastakis, Manolis; Polinska, Patrycja; Burkhart, Craig; Mueller, Marcus; Harmandaris, Vagelis | Here we present the results of coarse-grained (CG) simulations for the dynamics and linear viscoelastic properties of cis-1,4-polybutadiene (cPB) melts. | Session 51: Polymer Rheology |
| 866 | Dynamic adsorption influences drop and bubble formation of Polymer Surfactant Complexes | Martinez, Carina; Mazur, Thomas; Sharma, Vivek | In this study, we utilize maximum bubble pressure tensiometry for the measurement of dynamic surface tension at extremely short (1-50 ms) timescales. | Session 51: Polymer Rheology |
| 867 | Rheology of entangled solutions of ring-linear DNA blends | Kong, Dejie; Banik, Sourya; San Francisco, Michael; Robertson-Anderson, Rae; Schroeder, Charles; McKenna, Gregory | In this work, we use monodisperse ring DNA polymers (45 kbp, 2.9 x 10 7 g/mol) to investigate the importance of linear chains in the rheology of ring-linear blends. | Session 51: Polymer Rheology |
| 868 | Anomalous nonlinear rheological responses of nanocomposites: the transition to linear-nonlinear dichotomy | Zou, Jinying; Wang, Xiaorong | We found an anomalous nonlinear behavior under large amplitude oscillatory shears, where the amplitude stress deviates strongly from the linear dependence of strain, while the time dependence of stress remains sinusoidal. | Session 51: Polymer Rheology |
| 869 | Influence of Graft Density on the Viscoelastic Properties of Polymer Grafted Nanocomposites | Ehlers, Andrew; Akcora, Pinar; Ozisik, Rahmi | In the current study, the PGN consists of a nanoparticle with grafted high-Tg polymer chains in a low-Tg polymer matrix. | Session 51: Polymer Rheology |
| 870 | Single-molecule imaging of tube nonlinearities for sheared, entangled F-actin chains | Zheng, Kaikai; Zhang, Zitong; Cao, Bingyang; Granick, Steve | We find “tube softening” at low shear rate and “tube hardening” at high shear rate. | Session 51: Polymer Rheology |
| 871 | Shear and extensional rheology of highly entangled cyclic polymer in melts and solutions | Chen, Dongjie; McKenna, Gregory; Puskas, Judit; Helfer, Carin; Molnar, Kristof; Kaszas, Gabor; Kornfield, Juile | Here we have studied poly(3,6-dioxa-1,8-octanedithiol) (PolyDODT) and Polyisobutylene disulfide synthesized by R 3P of different molecular weights. | Session 51: Polymer Rheology |
| 872 | Rheology and scaling of concentrated linear DNA solutions | Banik, Sourya; Kong, Dejie; San Francisco, Michael; McKenna, Gregory | We have studied the flow and entanglement behavior of concentrated monodisperse linear lambda DNA, M W ~ 3.2×10 7 g/mol in solution. | Session 51: Polymer Rheology |
| 873 | Phase Behavior of Polymer-Grafted Nanoparticles | Frischknecht, Amalie; Koski, Jason; Santos, Andrew | We use theoretically-informed Langevin dynamics (TILD) simulations to determine the structure of polymer brushes on single grafted NPs and to calculate equilibrium phase diagrams in solution. | Session 52: Polymer Structure Formation and Dynamics in Solution: Chain Conformations and Phase Separation |
| 874 | The Bulk Phase Behavior of Ternary Mixtures of Polymers and Two Good Solvents | Zhang, Xiangyu; Zong, Jing; Meng, Dong | In this study, we combine the self-consistent field (SCF) calculations and the Gibbs-ensemble simulations that employ identical models to determine the binodal curves of ternary mixtures of polymers and two good solvents. | Session 52: Polymer Structure Formation and Dynamics in Solution: Chain Conformations and Phase Separation |
| 875 | Shear-Sensitive Chain Extension of Poly(ethylene oxide) by Aluminate Ions During Concrete Curing | Hoagland, David; Srivastava, Satyam; Fink, Zachary; Russell, Thomas; Burns, Elizabeth | We hypothesize weak, attractive ion-mediated chain-chain interactions, and in particular, a weak coupling between hydroxyl end groups (at just one PEO chain end) disrupted by the shearing during intrinsic viscosity measurements. | Session 52: Polymer Structure Formation and Dynamics in Solution: Chain Conformations and Phase Separation |
| 876 | Helical Persistence Length of Poly-L-Lysine | Wilcox, Kathryn; Dingle, Marlee; Morozova, Svetlana | In order to understand the role of α-helical flexibility in protein function, we investigate the helical and electrostatic contributions to the persistence length ( l p) of poly-L-lysine (PLL) independently by inducing a coil-helix transition by changing the pH, and probing the electrostatic effects by changing the solution ionic strength. | Session 52: Polymer Structure Formation and Dynamics in Solution: Chain Conformations and Phase Separation |
| 877 | Kinetics of xanthan in denaturation and renaturation process in dilute aqueous NaCl solution | Tomofuji, Yu; Terao, Ken; Matsuo, Koichi | Our research suggests that the slow deformation and rapid recovery of ordered structure of the main chain may contribute to maintain the functionality derived from the polymer conformation. | Session 52: Polymer Structure Formation and Dynamics in Solution: Chain Conformations and Phase Separation |
| 878 | Ion jacket regulates flexible biopolymer conformation in salt mixtures | Innes-Gold, Sarah; Jacobson, David; Pincus, Philip; Stevens, Mark; Saleh, Omar | We use single-molecule magnetic tweezers to measure three biological PEs in various salt mixtures. | Session 52: Polymer Structure Formation and Dynamics in Solution: Chain Conformations and Phase Separation |
| 879 | Characterizing Synthetic Random Heteropolymers through Simulation | Hilburg, Shayna; Xu, Ting; Alexander-Katz, Alfredo | Here, we present the impact of composition, molecular weight, and solvent environment on a single-chain methacrylate-based synthetic heteropolymer system. | Session 52: Polymer Structure Formation and Dynamics in Solution: Chain Conformations and Phase Separation |
| 880 | Decoupling conjugated polymer’s backbone and sidechain conformation by selective deuteration and neutron scattering | Cao, Zhiqiang; Li, Zhaofan; Zhang, Song; Galuska, Luke; Li, Tianyu; Do, Changwoo; Xia, Wenjie; Hong, Kunlun; Gu, Xiaodan | We obtained the form factor of P3ATs’ backbone, sidechains, and cross scattering term by deconvoluting their respective scattering signals. | Session 52: Polymer Structure Formation and Dynamics in Solution: Chain Conformations and Phase Separation |
| 881 | Designing Bottlebrush Additives with Polyfluoropolyether (PFPE) Sidechains: Focus on Bottlebrush Architecture and Effects of Solvent Quality | Tu, Sidong; Choudhury, Chandan; Wei, Liying; Luzinov, Igor; Kuksenok, Olga | We develop a coarse-grained model of this amphiphilic bottlebrush using dissipative particle dynamics (DPD) approach and validate our model with respect to the prior molecular dynamics simulations and experimental studies. | Session 52: Polymer Structure Formation and Dynamics in Solution: Chain Conformations and Phase Separation |
| 882 | Coarse-grained Simulations of Poly (ethylene oxide) Linear Chains and Catenanes in dilute solutions | Chen, Jiuke; qian, kun; Tsige, Mesfin | Here, we report Molecular dynamics (MD) simulation results on the structural and dynamical properties of PEO linear chains and catenanes in dilute solutions. | Session 52: Polymer Structure Formation and Dynamics in Solution: Chain Conformations and Phase Separation |
| 883 | Entropy Driven Assemblies in Dilute Solution | Xu, Ting | I will describe a recent studies showing that chemical diversity and complexity can enhance system miscibility such that entropy-driven phase behavior can be realized in composites. | Session 52: Polymer Structure Formation and Dynamics in Solution: Chain Conformations and Phase Separation |
| 884 | Structure-property relationships of branched polyethylene in dilute solution | Ivancic, Robert; Thompson, Chase; Orski, Sara; Audus, Debra | Here, we perform molecular dynamics simulations using an experimentally inspired potential to study the structure-property relationships of branched polyethylene in the dilute regime. | Session 52: Polymer Structure Formation and Dynamics in Solution: Chain Conformations and Phase Separation |
| 885 | Nitroxide Radical Polymer-Solvent Interactions and Solubility Parameter Determination | Easley, Alexandra; Vukin, Lillian; Flouda, Paraskevi; Howard, Dylan; Pena, Jose; Lutkenhaus, Jodie | In this talk, the Hildebrand and Hansen solubility parameters of poly(2,2,6,6-tetramethylpiperidinyloxy-4-yl methacrylate) (PTMA) and oxidized PTMA (PTMA+) will be discussed from both experimental and group contribution methods. | Session 52: Polymer Structure Formation and Dynamics in Solution: Chain Conformations and Phase Separation |
| 886 | Formation and Equilibration of Block Copolymer Micelle in Ionic Liquids via Co-solvent Method | Chen, Liwen; Early, Julia; Lodge, Timothy | In this work, 1,2-polybutadiene- b-poly(ethylene oxide) (PB-PEO) was first dissolved in a mixture of the PEO-selective ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and a neutral solvent dichloromethane. | Session 53: Polymer Structure Formation and Dynamics in Solution: Structure and Assembly |
| 887 | Criteria governing rod formation vs. wormlike micelle growth in self-assembled polymers | McCauley, Patrick; Patel, Kush; Kumar, Satish; Calabrese, Michelle | This research sheds light on the fundamental role of poloxamer subunit and solution conditions on assembly and growth processes, providing a comprehensive dataset for validating thermodynamic models. | Session 53: Polymer Structure Formation and Dynamics in Solution: Structure and Assembly |
| 888 | Self-assembly of Amphiphilic Bottlebrush Bock Copolymers in Solution | Pan, Tianyuan; Patel, Bijal; Walsh, Dylan; Dutta, Sarit; Guironnet, Damien; Diao, Ying; Sing, Charles | Using this new model, we perform non-dilute Molecular Dynamics simulations of bottlebrush block copolymer solution assembly. | Session 53: Polymer Structure Formation and Dynamics in Solution: Structure and Assembly |
| 889 | Solution Self-Assembly of Coil-Crystalline Diblock Copolypeptoids: The Effects of Linear and Branched N-Alkyl Substituents | Jiang, Naisheng; Kang, Liying; Chao, Albert; Zhang, Meng; Yu, Tianyi; Wang, Jun; John, Vijay; Li, Ruipeng; Fukuto, Masafumi; Zhang, Donghui | Solution Self-Assembly of Coil-Crystalline Diblock Copolypeptoids: The Effects of Linear and Branched N-Alkyl Substituents | Session 53: Polymer Structure Formation and Dynamics in Solution: Structure and Assembly |
| 890 | Computational Reverse-Engineering Analysis for Scattering Experiments (CREASE) on the Self-Assembly of Amphiphilic Polymer-peptide Conjugates | Ye, Ziyu; Jayaraman, Arthi | Taking in scattering intensity profiles and polymer chemistries as inputs, CREASE combines genetic algorithm and molecular reconstruction simulations to determine the peptide amphiphile bilayer composition, vesicle dimensions (e.g. core diameter, layer thicknesses) and molecular level packing within the nanostructure. | Session 53: Polymer Structure Formation and Dynamics in Solution: Structure and Assembly |
| 891 | Equilibration and Dynamics in Block Copolymer Micelles | Lodge, Timothy | We will describe measurements using dynamic light scattering, small-angle X-ray scattering, and liquid-phase TEM to follow the fragmentation process in detail. | Session 53: Polymer Structure Formation and Dynamics in Solution: Structure and Assembly |
| 892 | Self-Growing Polymer Gels with Tunable Swelling Properties | Chatterjee, Rayan; Biswas, Santidan; Yashin, Victor; Balazs, Anna | To this end, we present a minimalistic theoretical model of two types of self-growing polymer gels, one comprising of an interpenetrating network (IPN) of two parent-chains, and the other one consisting of a random copolymer network (RCN), with the copolymers being formed by an inter-chain exchange between the IPN units. | Session 53: Polymer Structure Formation and Dynamics in Solution: Structure and Assembly |
| 893 | Salt Dependent Structure in Methylcellulose Fibrillar Gels | Liberman, Lucy; Schmidt, Peter; Coughlin, McKenzie; Matatyaho, Asia; Davidovich, Irina; Edmund, Jerrick; Ertem, S. Piril; Morozova, Svetlana; Talmon, Yeshayahu; Bates, Frank; Lodge, Timothy | We propose two different mechanisms of fibril diameter reduction with the addition of salt. | Session 53: Polymer Structure Formation and Dynamics in Solution: Structure and Assembly |
| 894 | The role of hydrogen bonding and chain configuration in magnetically-induced ordering of block copolymer systems | Kresge, Grace; Calabrese, Michelle | We recently discovered anomalous field-induced phase transitions in industrially-relevant BCP solutions (20-30 wt%) using weak magnetic fields (B > 0.5 T), which can be used to control their self-assembly and long-range ordering. | Session 53: Polymer Structure Formation and Dynamics in Solution: Structure and Assembly |
| 895 | Effect of poly(N-isopropylacrylamide) grafting on the temperature dependent properties of methylcellulose solutions | Coughlin, McKenzie; Edmund, Jerrick; Bates, Frank; Lodge, Timothy | In this study, we present the effect of PNIPAm on the chain conformation and fiber formation of MC. | Session 53: Polymer Structure Formation and Dynamics in Solution: Structure and Assembly |
| 896 | Free Energy Profile for Chain Expulsion from a Diblock Copolymer Micelle | Seeger, Sarah; Dorfman, Kevin; Lodge, Timothy | We utilize umbrella sampling to probe the full free energy profile of expulsion of a single chain from a diblock copolymer micelle in solvent. | Session 53: Polymer Structure Formation and Dynamics in Solution: Structure and Assembly |
| 897 | Structure and dynamics of polymeric hybrid physical-covalent assemblies of computationally designed peptidic bundlemers | Sinha, Nairiti; Shi, Yi; Jensen, Grethe; Pochan, Darrin | Structure and dynamics of polymeric hybrid physical-covalent assemblies of computationally designed peptidic bundlemers | Session 53: Polymer Structure Formation and Dynamics in Solution: Structure and Assembly |
| 898 | The Cosolvent Effects on Micellization of Diblock Copolymers in a Selective Solvent | Zong, Jing; Zhang, Xiangyu; Meng, Dong | In this study, the Field-Accelerated Monte Carlo simulation and the self-consistent field calculations are employed in the grand canonical ensemble to examine the influence of adding a mutual solvent (a good solvent for both polymer blocks) on the DBC micelles formed in a selective solvent. | Session 53: Polymer Structure Formation and Dynamics in Solution: Structure and Assembly |
| 899 | Coordinated experimental analysis of swollen polymer networks shows linear synthesis-swelling correlations and reveals fundamental inconsistencies in theoretical equations | Richbourg, Nathan; Peppas, Nikolaos | Here, we show that equilibrium swelling theory overestimates the importance of the equilibrium-swollen polymer volume fraction. | Session 54: Polymeric Networks, Elastomers and Gels |
| 900 | Bridging Dynamic Regimes of Segmental Relaxation and Center-of-Mass Diffusion in Associative Protein Hydrogels | Rao, Ameya; Yao, Helen; Olsen, Bradley | Bridging Dynamic Regimes of Segmental Relaxation and Center-of-Mass Diffusion in Associative Protein Hydrogels | Session 54: Polymeric Networks, Elastomers and Gels |
| 901 | Double-twist elastomers: mechanical untwisting and chiral buckling | Rutenberg, Andrew; Kreplak, Laurent; Leighton, Matthew | Motivated by collagen fibrils, we adapt the theory of nematic elastomers to cross-linked double-twist cylinders. | Session 54: Polymeric Networks, Elastomers and Gels |
| 902 | Development of non-invasive shear wave elastography to assess the mechanical and fracture behavior of tough model gels | Le Blay, Heiva; Deffieux, Thomas; Tanter, Mickaël; Marcellan, Alba | This approach gives new insights into soft matter fracture. | Session 54: Polymeric Networks, Elastomers and Gels |
| 903 | Mechanochemistry as a Tool to Study Cavitation in Multiple-Network Elastomers | Sanoja, Gabriel; Morelle, Xavier; Castagnet, Sylvie; Creton, Costantino | Using this tool, we demonstrate that cavity expansion is an irreversible fracture process that occurs via nucleation and propagation of randomly oriented penny-shape cracks. | Session 54: Polymeric Networks, Elastomers and Gels |
| 904 | 3D printable ultrasoft solvent-free elastomers | Nian, Shifeng; Zhu, Jinchang; Zhang, Haozhe; Gong, Zihao; Freychet, Guillaume; Zhernenkov, Mikhail; Xu, Baoxing; Cai, Liheng | Here, we report 3D printable ultrasoft elastomers by exploiting the self-assembly of a responsive bottlebrush-based triblock copolymer. | Session 54: Polymeric Networks, Elastomers and Gels |
| 905 | Network Analysis of Triblock Copolymer Gels via Quasi-Static Tensile Experiments | Mineart, Kenneth | Quasi-static tensile stress-strain data modeled using slip-tube network (STN) theory, on the other hand, enable modulus contributions from both the crosslinked network, Gc, and midblock entanglements, Ge, to be deciphered. | Session 54: Polymeric Networks, Elastomers and Gels |
| 906 | Reinforced elastomers for dynamic applications: from non-linearities to Physics understanding | Grimaldi d’Esdra, Gaétan; Montes, Hélène; Lequeux, François | We specially focused on thebehaviour of one bridge with stress-softening and strain hardening. | Session 54: Polymeric Networks, Elastomers and Gels |
| 907 | Predicting the flow of polymers under melt processing: from reaction kinetics to viscoelasticity | Zou, Weizhong; Tupper, Amber; Rebello, Nathan; Ranasinghe, Duminda; Green, William; Olsen, Bradley; Couch, Christopher | Using both computational chemistry and model compound studies, a mechanistic model for radical-mediated grafting of vinyl silane monomers by melt phase processing was developed. | Session 54: Polymeric Networks, Elastomers and Gels |
| 908 | Studying the Effect of Crosslinker Concentration on Structure, Dynamics, and Volume Phase Transition of Microgels. | Streletzky, Kiril; Scherer, Andrew; Tietjen, Samantha; Freeman, Krista | Studying the Effect of Crosslinker Concentration on Structure, Dynamics, and Volume Phase Transition of Microgels. | Session 54: Polymeric Networks, Elastomers and Gels |
| 909 | Theory of Side-chain Liquid Crystal Elastomers | Liu, Luofu; Wang, Rui | Here, we develop a self-consistent field theory of side-chain liquid crystal elastomers by combining the affine network theory for polymer networks and freely-jointed chain model for liquid crystal polymers. | Session 54: Polymeric Networks, Elastomers and Gels |
| 910 | Influence of Local Environment on Water Properties Within Physically Crosslinked Amphiphilic Copolymer Hydrogels | Sepulveda-Medina, Pablo; Vogt, Bryan | Influence of Local Environment on Water Properties Within Physically Crosslinked Amphiphilic Copolymer Hydrogels | Session 54: Polymeric Networks, Elastomers and Gels |
| 911 | Dynamics of Anisotropic Nanoparticles Within Model Homogenous Hydrogels | Rose, Katie; Gotogsi, Natalie; Galarraga, Jonathan; Burdick, Jason; Murray, Christopher; Lee, Daeyeon; Composto, Russell | In this study, the diameter of the rods is comparable to the final mesh size, but the lengths of the rods are larger than the final mesh size. | Session 54: Polymeric Networks, Elastomers and Gels |
| 912 | Analysis of the Gel Point of Polymer Model Networks by Computer Simulations | Lang, Michael; Müller, Toni | Analysis of the Gel Point of Polymer Model Networks by Computer Simulations | Session 54: Polymeric Networks, Elastomers and Gels |
| 913 | Capturing the transient microstructure of poly(styrene)-poly(isoprene)-poly(styrene) gel subjected to temperature and large deformations | Badani Prado, Rosa Maria; Mishra, Satish; Burghardt, Wesley; Kundu, Santanu | We present the real-time change in the microstructure of 10 and 20% (w/w) of poly(styrene)-poly(isoprene)-poly(styrene) [PS-PI-PS] gel in mineral oil, captured using small-angle X-ray scattering experiments and compared with shear rheology experiments. | Session 54: Polymeric Networks, Elastomers and Gels |
| 914 | A quantum-based approach to predict primary radiation damage in polymeric networks | Kroonblawd, Matthew; Goldman, Nir; Maiti, Amitesh; Lewicki, James | We develop a multiscale approach based on semiempirical quantum molecular dynamics (QMD) to predict and analyze primary radiation damage in polydimethylsiloxane (PDMS). | Session 55: Polymers Under Dynamic Environmental Conditions |
| 915 | Shock-induced chemistry and chain relaxation dynamics via molecular dynamics | Hamilton, Brenden; Strachan, Alejandro | We use all-atom molecular dynamics simulations to characterize the response of polystyrene (PS) and polyvinyl nitrate (PVN) to shock loading. | Session 55: Polymers Under Dynamic Environmental Conditions |
| 916 | Additive Manufacturing of Self-healing Polymer Composites | Shinde, Vinita; Celestine, Asha; Beckingham, Lauren; Beckingham, Bryan | Here, we incorporate self-healing properties towards extending the lifetimes of 3D printed polymeric objects. | Session 55: Polymers Under Dynamic Environmental Conditions |
| 917 | Thermomechanically Active Electrodes Power Work-Dense Soft Actuators | Martinez, Angel; Clement, Arul; Gao, Junfeng; Kocherzat, Julia; Tabrizi, Mohsen; Shankar, M. | We studied the effect of chain extender structure and composition on the thermomechanical properties of liquid crystal elastomers (LCE). | Session 55: Polymers Under Dynamic Environmental Conditions |
| 918 | Diffusion of knotted DNA molecules in nanochannels | Ma, Zixue; Dorfman, Kevin | Here, we present experimental data on the diffusion of T4 DNA before and after knot formation via a combination of a nanofluidic “knot factory” device for knot generation and fluorescence microscopy for DNA observation. | Session 55: Polymers Under Dynamic Environmental Conditions |
| 919 | Entropic Unmixing in Nematic Blends of Semiflexible Polymers | Milchev, Andrey; Egorov, Sergei; Midya, Jiarul; Binder, Kurt; Nikoubashman, Arash | We found that binary mixtures of semiflexible polymers with the same chain length but different persistence lengths separate into two coexisting different nematic phases when the osmotic pressure of the lyotropic solution is varied. | Session 55: Polymers Under Dynamic Environmental Conditions |
| 920 | The journey of a single polymer chain to a nanopore | Afrasiabian, Navid; Denniston, Colin | From our molecular dynamics-lattice Boltzmann simulations, we observed that the presence of hydrodynamic flow not only facilitates the finding process but also can result in the extension of the chain and unravelling of the hairpins. | Session 55: Polymers Under Dynamic Environmental Conditions |
| 921 | Coupled dynamics of charged macromolecules and counterions mediated actively by binding enzymes | Singha, Tapas; Li, Siao-Fong; Muthukumar, Murugappan | We have studied the dynamics of a homogeneously charged flexible polymer in an environment where enzymes and counterions affect the dynamics of a polymer. | Session 55: Polymers Under Dynamic Environmental Conditions |
| 922 | Phase behaviour of Shape Memory Polymer-Nanoparticle Ternary Blends | Patel, Niraliben; Dayal, Pratyush | Here, we simulate the shape memory behavior of binary polymer blends with magnetic nanoparticle (NP) fillers and investigate the role of magnetic field on polymer-polymer-NP compatibility, which inturn affects its shape memory performance. | Session 55: Polymers Under Dynamic Environmental Conditions |
| 923 | Tensile elasticity of a freely jointed chain with reversible hinges | Benetatos, Panayotis; Noh, Geunho | In this talk, we analyse it in the Gibbs ensemble. | Session 55: Polymers Under Dynamic Environmental Conditions |
| 924 | Relaxation and transport of polymer chains on surfaces during electrospray deposition | Osuji, Chinedum; Toth, Kristof; Doerk, Gregory; Yager, Kevin | We examine the deposition kinetics by observing the evolution of surface coverage with time during ESD of a homopolymer and a block copolymer. | Session 55: Polymers Under Dynamic Environmental Conditions |
| 925 | Rheology of lyotropic liquid crystals obtained from self-assembly of amphiphilic block copolymer at water-oil interface | Qavi, Sahar; Foudazi, Reza | In this work, we study the rheological characteristics of a series of LLCs with lamellar, normal hexagonal, and reverse hexagonal structures. | Session 56: Polymers and Block Copolymers at Interfaces |
| 926 | Polymer Lung Surfactant: A Therapeutic Candidate for ARDS Developed via Polymer Physics Research | Won, You-Yeon | This talk will present accounts of our polymer physics research endeavors over the past several years that enabled the development of this first-in-class polymer lung surfactant therapy for ARDS treatment. | Session 56: Polymers and Block Copolymers at Interfaces |
| 927 | Inverse Design of Complex 3D Nanostructures of Block Copolymers | Huang, Hejin; Alexander-Katz, Alfredo | Here, we introduce a method based on self-directed self-assembly, that utilizes artificial intelligence tools for inverse design of aperiodic 3D nanostructures. | Session 56: Polymers and Block Copolymers at Interfaces |
| 928 | Degradation of Block Copolymer Films Confined in Elastic Media | Sayko, Ryan; Wang, Zilu; Becker, Matthew; Dobrynin, Andrey | We performed coarse-grained molecular dynamics simulations of swelling and degradation of glycine, valine, and phenylalanine-based poly(ester urea) copolymer films confined within polymer networks with different values of shear modulus. | Session 56: Polymers and Block Copolymers at Interfaces |
| 929 | Free and Grafted Polymer in Polymer Grafted Nanoparticle Solutions by Small Angle Neutron Scattering | Haque, Ashraful; Hamilton, Sara; Feric, Tony; Park, Ah-Hyung (Alissa); Dadmun, Mark | Here, we report the use of small-angle neutron scattering to probe the structure and dispersion of polymer grafted to SiO 2 nanoparticle in an aqueous solution with and without supporting electrolyte. | Session 56: Polymers and Block Copolymers at Interfaces |
| 930 | Microgels at interfaces behave as 2D elastic particles featuring reentrant melting | Camerin, Fabrizio; Gnan, Nicoletta; Ruiz Franco, José; Ninarello, Andrea; Rovigatti, Lorenzo; Zaccarelli, Emanuela | We show, by means of explicit solvent molecular dynamics simulations, that microgels at interfaces interact via a two-dimensional Hertzian potential, resembling simple elastic disks [3]. | Session 56: Polymers and Block Copolymers at Interfaces |
| 931 | Adsorption of block-copolymers on the surface of carbon nanotubes in organic solvent | Levin, Irena; Cohen, Yachin | This research characterizes the adsorption of block copolymers of the styrene-b-4-vinylpyridine family (S4VP) onto multi-walld CNTs (MWCNT) in N,N-dimethyl formamide (DMF), using cryogenic transmission electron microscopy (cryo-TEM) and small angle neutron scattering (SANS) measurements with contrast variation. | Session 56: Polymers and Block Copolymers at Interfaces |
| 932 | Effect of polymer topology on the structure and dynamics of homo and block copolymers in bulk solution and at Liquid/Liquid Interfaces | qian, kun; Tsige, Mesfin | Molecular dynamics simulations using a bead-spring model on representative block copolymer architectures in bulk and at liquid/liquid interfaces have been carried out. | Session 56: Polymers and Block Copolymers at Interfaces |
| 933 | Shape-Specified Model Polymer Nanoparticles via Copolymer Sequence Control | Tulsi, Davindra; Simmons, David | Here we employ molecular dynamics simulations to probe the relationship between sequence and molecular shape in model synthetic polymers. | Session 56: Polymers and Block Copolymers at Interfaces |
| 934 | In-situ hydrolysis of block copolymers at the water-oil interface | Chen, Zhan; Hu, Mingqiu; Smith, Darren; Li, Xindi; Rzayev, Javid; Russell, Thomas | In this work, a series of linear and bottlebrush block copolymers of poly(styrene- b-solketal methacrylate) (PS- b-PSM) have been used to investigate and in-situ hydrolysis, where the hydrophobic PSM block is converted into a hydrophilic glycerol monomethacrylate (PGM) block. | Session 56: Polymers and Block Copolymers at Interfaces |
| 935 | Exploring the influence of polymer structure on adsorption onto metal surfaces | O’Bryan, Christopher; Lee, Daeyeon; Composto, Russell | Here, we investigate the role of polymer structure on their adsorption behavior onto metal surfaces. | Session 56: Polymers and Block Copolymers at Interfaces |
| 936 | Effect of silicone surfactant on the CO2 bubble nucleation in polyol | Mantha, Sriteja; Chao, Huikuan; Ylitalo, Andrew; Fitzgibbons, Thomas; Zhou, Weijun; Ginzburg, Valeriy; Wang, Zhen-Gang | In this talk, using classical density functional theory models, we propose design principles for silicone surfactants and elucidate the mechanism through which they lead to foams with improved physical properties. | Session 56: Polymers and Block Copolymers at Interfaces |
| 937 | 3-Dimensional Confined Assembly of Bottlebrush Block Copolymer in Emulsion Droplet | Kim, Eun Ji; Shin, Jaeman; Do, Taeyang; Lee, Gue Seon; Kim, Jeung Gon; Kim, Bumjoon | Here, we report a confined self-assembly of BBCPs in evaporative emulsions, where each block consisted of polystyrene (PS) and polylactide (PLA). | Session 56: Polymers and Block Copolymers at Interfaces |
| 938 | Membrane Binding of poly(butylene oxide)-poly(ethylene oxide) Block Polymers | Van Zee, Nicholas; Lodge, Timothy; Hillmyer, Marc | This study investigates the effect of hydrophobicity on polymer/membrane binding. | Session 57: Polymers and Block copolymers at Interfaces |
| 939 | Tailoring adhesion and wettability of thin polymer films with surface-active bottlebrush polymer additives | Laws, Travis; Mei, Hao; Terlier, Tanguy; Verduzco, Rafael; Stein, Gila | This work demonstrates a method to tailor surface properties by using a combination of energetic and entropic effects to drive additives toward interfaces, followed by a simple post-deposition reaction to increase the additive’s polarity and tailor related functions. | Session 57: Polymers and Block copolymers at Interfaces |
| 940 | Large-scale Reversible Domain Restructuring Mechanism between Direct (Solvent) Immersion Annealing and Thermal Annealing in Lamellar Block Copolymer Films | Sharma, Kshitij; Masud, Ali; Yuan, Guangcui; Satija, Sushil; Karim, Alamgir | We investigate the origins of drastically different domain spacing achieved in dried L-BCP films after immersion in a mixture of controlled good/intermediate/poor solvent, termed direct immersion annealing (DIA), compared to thermal melt annealing. | Session 57: Polymers and Block copolymers at Interfaces |
| 941 | Controlling Block Polymer Interfaces for Next-Generation Membrane Separations | Boudouris, Bryan | In this way, we demonstrate that membranes cast from these materials separate ionic species of similar size. | Session 57: Polymers and Block copolymers at Interfaces |
| 942 | Field Theoretic Simulation Study of Order-to-disorder Transition of Block Copolymers Confined within Neutral Surfaces | Kim, Jaeup; Yong, Daeseong | In this study, we investigated the order-to-disorder transition (ODT) behavior of multiple-layered cylinder- and lamella-forming block copolymer (BCP) films with neutral boundary conditions. | Session 57: Polymers and Block copolymers at Interfaces |
| 943 | Effect of Conformational Asymmetry on the Stability of Network Phases in Diblock Copolymer Melts | Chen, Pengyu; Dorfman, Kevin | Motivated by the ability of conformational asymmetry to stabilize Frank-Kasper phases in sphere forming morphologies, we perform simulations using self-consistent field theory (SCFT) to investigate the influence of conformational asymmetry on the stability of network phases in a diblock copolymer melt. | Session 57: Polymers and Block copolymers at Interfaces |
| 944 | Predicting excess free energy of mixing for molecular mixtures by inducing phase separation in simulations. | Shetty, Shreya; Agarwala, Puja; Gomez, Enrique; Milner, Scott | We have developed a method that combines molecular dynamic simulations and thermodynamic integration along the path of transformation of molecules to measure the excess free energy of mixing of molecular mixtures. | Session 57: Polymers and Block copolymers at Interfaces |
| 945 | Irreversible Physisorption of PS-b-PMMA for Neutral Layer | Lee, Wooseop; Kim, Yeongsik; 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). | Session 57: Polymers and Block copolymers at Interfaces |
| 946 | Designing A-b-(B-r-C) block copolymers for lithographic applications | Dahal, Yuba; Feng, Hongbo; De Pablo, Juan; Nealey, Paul; Kline, R. Joseph; Audus, Debra | Here we perform all atom molecular dynamics simulations to determine the effects of chemistry on the density and surface energy. | Session 57: Polymers and Block copolymers at Interfaces |
| 947 | Ionic Liquid Enhanced Long-Range Ordering in Lamellar Block Copolymer Films | Masud, Ali; Douglas, Jack; Karim, Alamgir | In this work we use IL to enhance χ , and attain lamellar films with lower defects and enhanced parallel stratification in high Mw and thickness films. | Session 57: Polymers and Block copolymers at Interfaces |
| 948 | Order to Order Transition from Cylindrical to Lamellar Microdomain Upon Heating with Upper Critical Ordering Transition Block Copolymer | Ahn, Seonghyeon; Seo, Yeseong; Duan, Chao; Zhang, Lixun; Li, Weihua; Kim, JinKon | Here, we investigated the OOT of polystyrene-block-polyisoprene-block-polystyrene-block-polyisoprene (S 1I 1S 2I 2) linear tetrablock copolymer at the symmetric volume fraction of total PS and PI blocks but asymmetry of PI block (τ PI = f PI1 /(f PI1+f PI2) = 0.192), in which f PI1 and f PI2 are the volume fractions of PI in the second and forth blocks, respectively). | Session 57: Polymers and Block copolymers at Interfaces |
| 949 | Inverted cylindrical microdomains by binary blends of AB/AC block copolymers with hydrogen bonding interactions | Kang, Sukwon; Kim, JinKon | In this study, we obtained inverted cylindrical structures consisting of the major block in the minor matrix by using a binary blend consisting of lamella-forming polystyrene- block-poly(2-vinylpyridine) (PS- b-P2VP) and polystyrene- block-poly(4-hydroxystyrene) (PS-b-PHS), where hydrogen bonding occurs between P2VP and PHS blocks. | Session 57: Polymers and Block copolymers at Interfaces |
| 950 | End-on orientation of poly(3-alkylthiophene)s by microphase separation of amphiphilic diblock copolymer | Kim, Philgon; Kim, JinKon | To fabricate end-on orientation of poly(3-alkylthiophene) (P3AT) where the polymer main chains are vertically oriented on the substrate, we synthesized poly(3-dodecylthiophene)-block-poly(3-(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)methylthiophene) copolymer (P3DDT- b-P3TEGT) using the GRIM method. | Session 57: Polymers and Block copolymers at Interfaces |
| 951 | Capillary-driven indentation of a small particle into a soft, oil-coated surface | Glover, Justin; Pham, Jonathan | A simple model that balances the capillary force of the oil layer with the elastic and surface forces from the substrate is proposed to predict the position of the particle. | Session 58: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 952 | Lubricated hydrodynamic interactions between a hard spherical indenter and a poroelastic nanolayer | Kopecz-Muller, Caroline; Bertin, Vincent; Abdorahim, Marjan; Tran, Yvette; Tabeling, Patrick; Raphael, Elie; McGraw, Joshua; Salez, Thomas | Here, we establish theoretical models and perform numerical simulations for the particle motion. | Session 58: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 953 | Relaxation and Recovery in Hydrogel Friction on Smooth Surfaces | Burton, Justin | Here we examine this regime in closer detail for PAA hydrogels. | Session 58: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 954 | Elastohydrodynamic interactions between a spherical particle and a soft boundary. | Bertin, Vincent; Zhang, Zaicheng; Arshad, Muhammad; Maali, Abdelhamid; Raphael, Elie; Salez, Thomas | In particular, we present experimental measurements at the nanoscale of the elastohydrodynamic lift force, using an Atomic Force Microscope in quantitative agreement with the derived asymptotic theory. | Session 58: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 955 | How osmotic pressure governs surface structures and sliding friction on swollen crosslinked hydrogels | Johnson, Christopher; Reale, Erik; Dunn, Alison | Here I present two vignettes illustrating this connection. | Session 58: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 956 | The slippery slope of frictional layered structures | Poincloux, Samuel; De Geus, Tom; Wyart, Matthieu; Reis, Pedro | Specifically, we investigate a system of stacked plates with frictional interfaces forced to slide simultaneously. | Session 58: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 957 | Soft and rough: Tribology of naturally and artificially rough hydrogels | Rudge, Raisa; Scholten, Elke; Dijksman, Joshua | We use a 3D-printed tribometer and measure the friction coefficient of 4 hydrogels: polyacrylamide, physically and chemically cross-linked gelatin, and agar. | Session 58: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 958 | Formation of Pickering Emulsions Using Nanodiamonds | Farias, Barbara; Jani, Pallav; 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 58: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 959 | Dynamics of Confined Microgel Liquids between Compliant 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 58: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 960 | Influence of bending patterns on soft tribology | Serfass, Christopher; Peng, Yunhu; Hsiao, Lilian | To explain this phenomenon, we employ cantilever beam theory and empirical statistical regression. | Session 58: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 961 | Viscoelastic Lubrication of Model Emulsions in Shear-Thinning Matrix | Lim, Ming Yao; Xu, Yuan; Shewan, Heather; Stokes, Jason | We studied soft lubrication of model emulsions with oil droplets dispersed in non-Newtonian hydrocolloid solutions designed to be iso-viscous at low- and high-shear rates respectively. | Session 58: Polymers and Soft Solids at Interfaces: Tribology, Wear, Rheology and Interactions |
| 962 | Extraordinary KE Absorption in Multi-walled Carbon Nanotubes Mats under High Strain Rate Deformation | Hyon, Jinho; Lawal, Olawale; Ramathasan, Thevamaran; Song, Ye Eun; Thomas, Edwin | We investigate the energy absorption characteristics and associated deformation behavior of an initially low modulus, low strength, porous, unoriented nonwoven multi-walled carbon nanotubes (MWCNT) mats. | Session 59: Polymers in Extreme Environments |
| 963 | Failure Mechanisms in Polymer Grafted Nanoparticle Thin Films Under High Strain Rate | Souna, Amanda; Evans, Katherine; Chan, Edwin; Soles, Christopher; Jhalaria, Mayank; Kumar, Sanat | In this work, we address this question by using laser-induced projectile testing (LIPIT) to study the fracture behavior of poly(methyl acrylate)-grafted silica nanoparticle thin films. | Session 59: Polymers in Extreme Environments |
| 964 | Why Enhanced Sub-Nanosecond Relaxations are Important for Toughness in Polymer Glasses | Soles, Christopher; Burns, Adam; Ito, Kanae; Chan, Edwin; Douglas, Jack; Wu, Jinhuang; Yee, Albert; Huang, Liping; Dimeo, Robert; Tyagi, Madhusudan | We demonstrate a strong correlation between these fast polymer relaxations and toughness. | Session 59: Polymers in Extreme Environments |
| 965 | Novel Deformation Behaviors in Nanoscale Polymer Systems Via Supersonic Micro-Projectile Impact | Thomas, Edwin; Goddard, Natalie; Lee, Jae-Hwang; Hyon, Jinho | Novel Deformation Behaviors in Nanoscale Polymer Systems Via Supersonic Micro-Projectile Impact | Session 59: Polymers in Extreme Environments |
| 966 | Failure behavior of polycarbonates plates subjected to ultra-high strain rates impact | Callahan, Kyle; Heard, William; Kundu, Santanu | Here, we report the failure behavior of monolithic polycarbonate plates subjected to ultra high strain rates due to the impact of a 4 mm projectile traveling in the velocity range of 3-6 km/s achieved using a two-stage light gas gun (2SLGG). | Session 59: Polymers in Extreme Environments |
| 967 | Near-surface rheology and hydrodynamic boundary condition of semi-dilute polymer solutions | Guyard, Gabriel; Vilquin, Alexandre; Sanson, Nicolas; Restagno, Frederic; McGraw, Joshua | Near-surface rheology and hydrodynamic boundary condition of semi-dilute polymer solutions | Session 59: Polymers in Extreme Environments |
| 968 | Role of Added Mass in Defining the Ballistic Limit of Polymer Thin Films | Chen, Shawn; Souna, Amanda; Stranick, Stephan; Soles, Christopher; Chan, Edwin | In this contribution, we quantify the ballistic limit of thin polymer films using a recently developed micro-projectile impact test called laser-induced projectile impact testing (LIPIT). | Session 59: Polymers in Extreme Environments |
| 969 | Inhomogeneous Deformation Fields within a Double-Twist Cylinder | Leighton, Matthew; Kreplak, Laurent; Rutenberg, Andrew | We present a general thermodynamic framework for modelling the deformation of a nematic liquid crystal elastomer. | Session 59: Polymers in Extreme Environments |
| 970 | Finite Element Modelling of Active Gels with non-Gaussian Compressible Polymeric Networks | Nemani, Priyanka; Ayyagari, Ravi Sastri; Dayal, Pratyush | Here, we develop a generic theoretical framework, based on finite element method, to simulate mechanical response of both active and inactive polymer gels. | Session 59: Polymers in Extreme Environments |
| 971 | Visualization of Assembly and Dynamics of Anisotropic Nanoparticles on Liquid Surfaces | Srivastava, Satyam; fink, zachary; Kim, Paul; Hoagland, David; Russell, Thomas | Visualization of Assembly and Dynamics of Anisotropic Nanoparticles on Liquid Surfaces | Session 59: Polymers in Extreme Environments |
| 972 | High strain rate deformation of concentric layer diblock copolymer microspheres | Shan, Wenpeng; Thomas, Edwin; Weisbord, Inbal; Segal-Peretz, Tamar | High strain rate deformation of concentric layer diblock copolymer microspheres | Session 59: Polymers in Extreme Environments |
| 973 | Packing and Phase Behaviour of Semi-Flexible Athermal and Attractive Polymers under Extreme, Plate-like Confinement | Pedrosa, Clara; Martinez Fernandez, Daniel; Ramos, Pablo; Herranz, Miguel; Karayiannis, Nikos; Laso, Manuel | A simple model is proposed to explain the observed simulation trends and the established ordered morphologies. | Session 59: Polymers in Extreme Environments |
| 974 | A resilin-like retractable and stretchable hydrogel | Badani Prado, Rosa Maria; Mishra, Satish; Morgan, Buckston; Kundu, Santanu | Here, we present a hydrogel system synthesized through a simple chemical reaction scheme using hydrophilic acrylic acid and methacrylamide, and hydrophobic poly(propylene glycol) diacrylate [PPGDA]. | Session 59: Polymers in Extreme Environments |
| 975 | Rigid cyclic chains in solution: cyclic amylose carbamate derivatives | Terao, Ken | The cyclic chains have lyotropic liquid crystallinity for which the phase diagram of isotropic and nematic phases were explained by a modified scaled particle theory when we assume some specific conformation in the nematic phase. | Session 60: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 976 | Directly Visualizing Conformations of Bottlebrush Polymers in Bulk Films using Super-Resolution Optical Microscopy | Chan, Jonathan; Kordon, Avram; Zhang, Ruimeng; Qiang, Zhe; Wang, Muzhou | So far, studies have investigated conformations for single chains on surfaces and in dilute solutions, but few studies have investigated conformations in bulk environments. | Session 60: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 977 | Bottlebrushes and Combs With Bimodal Distribution of the Side Chains: Scattering Function | Liang, Heyi; Tian, Yuan; Starvaggi, Haley; Dobrynin, Andrey | We use a combination of the Random Phase Approximation (RPA) calculations and coarse-grained molecular dynamics (CGMD) simulations to study scattering from melts of graft polymers with bimodal distribution of the side chains. | Session 60: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 978 | Synthesis, Characterization and Behavior of Cationic Dendrimer-PDMS Hybrids | Marks, Monica; Gutekunst, Will; Kalaitzidou, Kyriaki | Here, we report on the synthesis and generationally dependent antimicrobial activity of novel bis-MPA type polyester dendrons containing quaternary ammonium cation (QAC) functionality at the terminal ends. | Session 60: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 979 | AFM Force Spectroscopy Measurements of Soft, Dendritic Phytoglycogen Nanoparticles | Baylis, Benjamin; Shelton, Erin; Dutcher, John | We have used atomic force microscopy (AFM) force spectroscopy to collect high resolution force-distance maps of a large number of individual phytoglycogen nanoparticles, providing unique insights into the morphology and mechanical stiffness of the nanoparticles. | Session 60: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 980 | Hairy Particle Morphology of Dendritic Phytoglycogen Nanoparticles Revealed by Hydrophobic Modification | Simmons, John; Nickels, Jonathan; Grossutti, Michael; Shamana, Hurmiz; Stanley, Christopher; Katsaras, John; Dutcher, John | We used small angle neutron scattering (SANS) of dilute dispersions of native phytoglycogen nanoparticles in mixtures of D 2O and H 2O to reveal the presence of hairy chains on the surface of the particles. | Session 60: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 981 | Hydrogen-bonded assembly of star and linear polymers. | Aliakseyeu, Aliaksei; Sukhishvili, Svetlana | We report on the effect of the molecular architecture of poly(ethylene oxide), PEO on its hydrogen-bonding assembly with poly(methacrylic acid (PMAA). | Session 60: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 982 | Star polymer films for superior impact resistance | Giuntoli, Andrea; Hansoge, Nitin; Keten, Sinan | We present a study on the resistance to ballistic impact of thin polymer films using coarse-grained molecular dynamics simulations, investigating melts of star polymers. | Session 60: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 983 | Bottlebrushes and Combs With Bimodal Distribution of the Side Chains: Diagram of States | Tian, Yuan; Starvaggi, Haley; Liang, Heyi; Dobrynin, Andrey | Using this representation, we extend the concept of the crowding parameter Φ, describing the degree of mutual interpenetration of the side chains belonging to neighboring macromolecules, and apply it to derive b 1 as a function of Φ. | Session 60: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 984 | Universal SCFT phase behavior in conformationally asymmetric linear, comb, and bottlebrush block copolymers | Vigil, Daniel; Sun, Dan; Quah, Timothy; Lequieu, Joshua; Delaney, Kris; Fredrickson, Glenn | Using self-consistent field theory, we study the stability window of the A15 and σ phases for comb block copolymers with identical bond lengths and linear polymers with asymmetric segment lengths. | Session 60: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 985 | Tuning Adsorption using Entropy to Alter Structure, Diffusion, and Swelling in Thin Polymer Films | Akgun, Bulent; Kirevliyasi, M. Gizem; Caglayan, Ayse; Uhrig, David; Hong, Kunlun; Yuan, Guangcui; Satija, Sushil | We have determined the effects of number of arms, arm molecular weight as well as film thickness and molecular weight on the adsorption using well-defined linear and star polystyrene (PS) by ellipsometry and X-ray reflectivity. | Session 60: Polymers with Special Architectures: From Molecular Design to Physical Properties |
| 986 | Building a Physical Learning Network | Dillavou, Sam; Stern, Menachem; Liu, Andrea; Durian, Douglas | Here we build a physical system – an electrical network of variable resistors – capable of learning a range of tasks: a physical learning network. | Session 61: Programmable Matter |
| 987 | Generating allosteric response by in-situ pruning of disordered networks | Pashine, Nidhi; Nagel, Sidney | By measuring the stresses in the bonds under various applied strains, we can identify which ones to prune in order to achieve a specific desired response. | Session 61: Programmable Matter |
| 988 | Branching out into computation: using singularities to design mechanical logic* | Berry, Michelle; Limberg, David; Kim, Yong-Jae; Hayward, Ryan; Santangelo, Christian | To better understand the role of the finite elasticity seen in our experimental logic gates, we introduce simple computational models to capture experiments and explore their effect on the functionality of mechanical logic. | Session 61: Programmable Matter |
| 989 | Smooth triaxial weaving with naturally curved ribbons | Baek, Changyeob; Martin, Alison; Chen, Tian; Poincloux, Samuel; Reis, Pedro | Here, we demonstrate smooth gradation of curvature in the woven structures by prescribing in-plane curvatures to the ribbons. | Session 61: Programmable Matter |
| 990 | DNA-Polylysine Complex Coacervates | Nguyen, Anna; Saleh, Omar | Here, we test the ability of a variety of nucleic acid structures to form coacervates by complexing with poly-l-lysine, and we show that more flexible nucleic acid structures are less prone to coacervation at higher salt conditions. | Session 61: Programmable Matter |
| 991 | From open to close-packed tilings and beyond – tuning the assemblies of patchy platelets with patch size and placement | Karner, Carina; Müller, Felix; Bianchi, Emanuela | In this computational work [1,2] we present how the interplay between the shape-anisotropy of the colloidal platelets and the placement of the patches on the platelet edge can yield surface tilings with tuneable properties, from close-packed to monolayers with pores of tuneable shapes and sizes. | Session 61: Programmable Matter |
| 992 | Multistable structures with collocated sensing and mechanologic | Arrieta, Andres; Udani, Janav | We present a class of multistable metastructures that display history-dependent deformation. | Session 61: Programmable Matter |
| 993 | Disordered topological mechanical metamaterials | Stanifer, Ethan; Mao, Xiaoming | In this talk, we will present our investigation on mechanisms for encoding topological material properties into disordered materials via asymmetrical material preparation. | Session 61: Programmable Matter |
| 994 | Propagation of Information through Origami Folding: A Graph-Theoretic Approach | Grasinger, Matthew; Yannie, Hannah; Gillman, Andrew; Buskohl, Philip | To identify the network embedding, we use numerical optimization and minimum energy path methods. | Session 61: Programmable Matter |
| 995 | Diverse actuation of light-responsive LCE’s | Waters, James; Balazs, Anna | We make use of a finite element model to capture the interplay of the time-varying light transmission through the material in conjunction with the illumination or shadowing of different areas of three-dimensional molded micro structures as they twist and bend. | Session 61: Programmable Matter |
| 996 | Active elastocapillarity | Binysh, Jack; Souslov, Anton; Wilks, Thomas | Here, we develop a continuum theory that describes an active surface wrapped around a passive soft solid. | Session 61: Programmable Matter |
| 997 | How to program the mechanics of frustrated and floppy metamaterials | Coulais, Corentin | In this talk, I will discuss two complementary routes to achieve programmable mechanical tasks: (i) in frustrated metamaterials: I will discuss how topological solitons can be manipulated to achieve non-abelian mechanics; (ii) in floppy metamaterials: I will discuss how dissipation and gain can be used to control deformation pathways. | Session 61: Programmable Matter |
| 998 | Bifurcation and Nonlinear Analysis of 3D Programmable Formations in Thermocapillary Modulated Nanofilms | Chang, Yi Hua; Troian, Sandra | Here we present a bifurcation and nonlinear analysis of thermocapillary modulated liquid nanofilms prone to an intrinsic 3D instability triggered by noise. | Session 61: Programmable Matter |
| 999 | Explaining the mechanical properties of hygroscopic bacterial spores using water nanoconfinement | Harrellson, Steven; DeLay, Michael; Chen, Xi; Cavusoglu, Ahmet Hamdi; Sahin, Ozgur | Here we show the coupling of the mechanical properties and water nanoconfinement in Bacillus Subtilis spores can be understood by using a simple statistical mechanical model. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1000 | Adaptable hydrogels for organoid culture | Heilshorn, Sarah | Here we present the design of a family of double-network hydrogels that undergo two stages of crosslinking: the first stage uses reversibly dynamic covalent chemistry bonds, while the second stage reinforces the hydrogel through thermal-induced polymer aggregation. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1001 | Polymer field theory applied to Liquid Crystal Elastomers | Khandagale, Pratik; Majidi, Carmel; Dayal, Kaushik | In the many-chain setting, we use statistical field theory to account for inter-segment interaction using an excluded volume approach. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1002 | Computational Study of Mechanochemical Activation in Nanostructured Triblock Copolymers | Huo, Zijian; Laaser, Jennifer; Statt, Antonia | In this work, we use molecular dynamics simulations to investigate mechanical activation in ABA triblock copolymers. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1003 | Computational Study of the AC Susceptibility of Isolated Magnetic Nanoparticles in a Polymer Suspension | Kreissl, Patrick; Holm, Christian; Weeber, Rudolf | We present a computational study of isolated magnetic nanoparticles in a polymer suspension, considering only hydrodynamic and excluded volume interactions. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1004 | A Kinetic Monte Carlo algorithm for swelling drug delivery systems | Ignacio, Maxime; Slater, Gary | In this talk, we present this algorithm and test it for systems where one can derive an analytical solution, namely a core/shell structures and a swelling system in the adiabatic regime. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1005 | Microion-Driven Free Swelling of Cylindrical Ionic Microgels | Alziyadi, Mohammed; Denton, Alan | Combining electrostatic and gel osmotic pressures, the latter modeled using Flory-Rehner theory, we explore the dependence of swelling on charge density and salt concentration. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1006 | Chemical controlled tangential growth leads to autonomous shell morphology | Li, Siyu; Matoz Fernandez, Daniel; Olvera De La Cruz, Monica | In this work, we study the autonomous shell dynamics undergoing a periodically reduction-oxidation reaction and build a general model to simulate the chemical reaction and the shell elasticity simultaneously. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1007 | Polymer Dispersity Affects Conformation of Brushes Grafted on Nanoparticles | Li, Tzu-Han; Yadav, Vivek; Conrad, Jacinta; Robertson, Megan | Here, we show that the effect of dispersity on the conformational pH-response of polyelectrolyte brushes depends on the molecular weight. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1008 | Exploration of the ordered morphologies of thermo- and photo-responsive LCOT block copolymer systems | Seitzinger, Claire; Lodge, Timothy | By incorporating small amounts of the photoactive molecule azobenzene into the polymer sidegroups, we have identified a system that exhibits both thermo- and photo-responsive behavior. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1009 | A biocompatible hydrogel pH sensor to measure tumor acidosis | Kiridena, Sachindra; Wijayaratna, Uthpala; Arifuzzaman, MD; Anker, Jeffrey | We developed a chemically responsive polyacrylic acid-based injectable hydrogel sensor to noninvasively measure local pH in a tumor location biopsied and used for diagnosis using plain radiography. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1010 | Monitoring prosthetic hip infections using a synovial fluid pH sensor | Wijayaratna, Uthpala; Kiridena, Sachindra; Arifuzzaman, MD; Anker, Jeffrey | We developed a hydrogel-based synovial fluid pH sensor which can be attached to prosthetic hips for early detection and monitoring of hip infections using plain radiography. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1011 | Magnetically triggered heating in poly acrylic acid stabilized magnetic nanoemulsions: influence of surfactant conformation on global heating efficiency | Ranoo, Surojit; Lahiri, Barid; Philip, John | Magnetically triggered heating in poly acrylic acid stabilized magnetic nanoemulsions: influence of surfactant conformation on global heating efficiency | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1012 | Ferroelasticity in magnetorheological elastomers | Rambausek, Matthias; Danas, Kostas | Our contribution is inspired by experimental observations and highlights a third avenue to potential applications that is based on the physics that emerge from microstructural multistability of very soft MREs: ferroelasticity. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1013 | Light and Magnetic Control of Hydrogel Robots | Yuan, Hang; Li, Chuang; Aggarwal, Aaveg; Lau, Garrett; Stupp, Samuel; Olvera De La Cruz, Monica | We report here on the design of hydrogels containing aligned ferromagnetic nanowires dispersed in a polymer network that change shape in response to light and experience torques in rotating magnetic fields. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1014 | Controlled tough responsive tissue adhesion | Li, Jianyu | This talk will present design strategies and material systems to achieve controlled tough responsive tissue adhesion. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1015 | Using Reactive Dissipative Particle Dynamics to Understand Local Shape Manipulation of Polymer Vesicles | Zhu, Qinyu; Scott, Timothy; Tree, Douglas | To better understand the possible mechanisms of local morphological changes in a popular protocell system, the block copolymer vesicle, we developed a reaction-diffusion model that combines Dissipative Particle Dynamics (DPD) and the Split Reactive Brownian Dynamics algorithm (SRBD), which is capable of modeling the dynamics of polymer solution as they undergo chemical reactions. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1016 | Stretchable wavy structures on dielectric elastomeric substrates | Ghosh, Abhishek; Basu, Sumit | The efficiency of the system(within the failure bounds) and the extent up to which the mechanical instability can be harnessed in this system, under an applied electric field, is studied in this work. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1017 | A Methodology for Calibrating Mechanophore Activation Intensity to Applied Stress | Rencheck, Mitchell; Mackey, Brandon; Chang, Chia-Chih; Sangid, Michael; Davis, Chelsea | To date, semi-quantitative studies have shown that the fluorescent intensity increases with applied force, but systematic calibration of the MP response to local stresses remains a current challenge. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1018 | Controlling phase behavior of diamagnetic, low viscosity polymer solutions using low intensity magnetic fields | Suresh, Karthika; Calabrese, Michelle | Assembling materials via this mechanism provides a new approach to develop BCP materials with long-range order using low-intensity magnetic fields. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1019 | Magnetoelastic actuation of superparamagnetic nanoparticle membranes | Esposito, Edward; Jackson, Grayson; Jaeger, Heinrich | We find that an applied magnetic field can induce large, micron-scale deflections of the membranes, which we track in 3D with high-resolution confocal microscopy. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1020 | Room Temperature Photochemical Actuation of A Semi-Crystalline Poly(azobenzene) | Zhou, Hantao; Kuenstler, Alexa; Hayward, Ryan | We have shown the ability to reversibly destroy and restore semi-crystalline order by photo isomerization of azobenzene powered by UV and visible light, respectively. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1021 | Light activated folding of hydrogel sheets into origami inspired 3D structures | Aggarwal, Aaveg; Olvera De La Cruz, Monica | To this end, we report our theoretical work on the light induced deformations in spiropyran based hydrogel systems and the design of self-folding origami structures using this photo-active material. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1022 | Eliciting diverse self-regulated actuation pathways from a compositionally uniform liquid crystalline elastomer microstructure | Li, Shucong; Lerch, Michael; Martens, Reese; Deng, Bolei; Waters, James; Yao, Yuxing; Bertoldi, Katia; Aizenberg, Michael; Balazs, Anna; Aizenberg, Joanna | Here, we report a conceptually new approach to reconfigurable microactuators: by employing directional stimuli on a single high-aspect-ratio micropost fabricated from compositionally uniform materials (a photoresponsive liquid crystalline elastomer) with tilted directionality, we elicit reversible, multimodal deformations including light-seeking, light-avoiding, clockwise and counterclockwise twisting. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1023 | Programmable Photothermal Actuators Using Donor Acceptor Stenhouse Adducts Photoswitches | Lee, Jaejun; Sroda, Miranda; Stricker, Friedrich; Read de Alaniz, Javier; Valentine, Megan | We introduce a novel approach for programmable actuation using negatively photochromic molecular photoswitches, termed donor-acceptor Stenhouse adducts (DASAs), capable of generating programmed mechanical energy using photochemically programmed logic. | Session 62: Responsive Polymers, Soft Materials, and Hybrids |
| 1024 | Threading-Unthreading Transition of Linear-Ring Polymer Blends in Extensional Flow | Huang, Qian | In this work, we show that the linear-ring blends exhibit a stress overshoot in uniaxial extensional flow, and this overshoot is driven by a transient threading-unthreading transition of rings embedded within the linear entanglement network. | Session 63: Revealing the Microscopic Dynamics Driving Nonlinear Polymer Flows |
| 1025 | Simulating the Far-From-Equilibrium Dynamics and Elongational Rheology of Architecturally Diverse Polymer Melts | O’Connor, Thomas | Here, I’ll present molecular simulations for linear, star, and ring polymer melts and blends deformed in uniaxial elongational flow. | Session 63: Revealing the Microscopic Dynamics Driving Nonlinear Polymer Flows |
| 1026 | Polymer Scission in Contraction Flows | Olmsted, Peter; Garrepally, Sandeep; Lequeux, François; Jouenne, Stephane | We revisit this old problem using specially-designed microfluidic hyperbolic contraction flows. | Session 63: Revealing the Microscopic Dynamics Driving Nonlinear Polymer Flows |
| 1027 | Self-Healing Recovery and Dynamics of Associating Polymers under Uniaxial Extension | Alvarez, Nicolas | In this work we use filament stretching uniaxial extension to probe the recovery of unentangled and entangled hydrogen bonding polymers. | Session 63: Revealing the Microscopic Dynamics Driving Nonlinear Polymer Flows |
| 1028 | 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(caprolactone) and poly(lactic acid), two common semicrystalline polymers used in material extrusion. | Session 63: Revealing the Microscopic Dynamics Driving Nonlinear Polymer Flows |
| 1029 | Imaging the spatiotemporal heterogeneities of gelling nanoemulsions | Hsiao, Lilian; Smith, Kristine | We use a colloidal gel system of nanoemulsion droplets of poly(dimethylsiloxane) suspended in a continuous phase, comprised of a liquid precursor that contains poly(ethylene glycol diacrylate). | Session 64: Rheology of Gels |
| 1030 | Shear-induced memory effect in boehmite gels | Sudreau, Iana; Manneville, Sebastien; Divoux, Thibaut; Servel, Marion | To understand the mechanisms by which the shear modifies the gel’s structure after flow cessation, we study the rheological properties of a boehmite gel depending on the value of the preshear rate. | Session 64: Rheology of Gels |
| 1031 | Connecting the viscoelastic response of nanosheet gels to the elastic properties of the particles | Barwich, Sebastian; Mobius, Matthias | We present a new analytical model that explains this behaviour and connects the bulk response to the elastic properties of single nanosheets and their size. | Session 64: Rheology of Gels |
| 1032 | Phase Behavior and Mechanics of Bridging Gels with pH-Tunable Attractions | Conrad, Jacinta; Gallegos, Mariah; Soetrisno, Diego; Park, Nayoung | We study the phase behavior and mechanics of a colloid-polymer model system with bridging attractions, in which the strength of the polymer adsorption can be tuned through the pH of the system. | Session 64: Rheology of Gels |
| 1033 | Two modes of cluster dynamics govern the viscoelasticity of colloidal gels | Cho, Jae Hyung; Bischofberger, Irmgard | We study the thermal fluctuations of the clusters using differential dynamic microscopy by decomposing them into two modes of dynamics, and link them to the macroscopic viscoelasticity via rheometry. | Session 64: Rheology of Gels |
| 1034 | Polymer microgels containing nanodiamonds: pH-dependent component interactions and rheology | Jani, Pallav; Farias, Barbara; Khan, Saad | Here, we investigate the pH-dependent interactions of microgels with carboxylated nanodiamonds (NDs), a relatively novel carbonaceous material, using rheology. | Session 64: Rheology of Gels |
| 1035 | Microstructure and viscoelasticity of thermoreversible gels composed of anisotropic particles with short-range interactions | SUMAN, KHUSHBOO; Lee, Haesoo; Murphy, Ryan; Wagner, Norman | To quantify these effects, we study the temperature-induced state change of a colloidal anisotropic model system of octadecyl-coated silica rods with dimensions 30 – 300 nm, also termed as adhesive hard rods (AHR). | Session 64: Rheology of Gels |
| 1036 | Isolating the yield stress in thixotropic fibrillar gels | Poling-Skutvik, Ryan; Osuji, Chinedum | Here we propose a rheological strategy to quantify the yield stress in thixotropic materials. | Session 64: Rheology of Gels |
| 1037 | Study of lifetime of bonds and microstrucure of attractive gels at intermediate volume fractions | Nabizadeh, Mohammad; Jamali, Safa | By continuously tracking bonds, we present an analysis of their life and death mechanism. | Session 64: Rheology of Gels |
| 1038 | Interplay between structure and mechanical performances of multi-component colloidal gels. | Bouzid, Mehdi; Ferreiro Cordova, Claudia; Del Gado, Emanuela; Foffi, Giuseppe | We present a detailed numerical study of composite colloidal gels obtained by arrested phase separation. | Session 64: Rheology of Gels |
| 1039 | Linear viscoelastic spectra of soft particulate gels: master curve and physical origin of the fractal constitutive behavior | Bantawa, Minaspi; Keshavarz, Bavand; Geri, Michela; Bouzid, Mehdi; Divoux, Thibaut; McKinley, Gareth; Del Gado, Emanuela | We investigate the connection between the load-bearing network structure in soft particulate gels and their linear viscoelastic spectrum in a 3-D microscopic numerical model, using large scale simulations with Optimally Windowed Chirp (OWCh) signals. | Session 64: Rheology of Gels |
| 1040 | The microstructure and rheology of a model, thermoreversible nanoparticle gel under steady shear and large amplitude oscillatory shear (LAOS) | Kim, Jung Min; Eberle, Aaron; Gurnon, A Kate; Porcar, Lionel; Wagner, Norman | The microstructure-rheology relationship for a model, thermoreversible nanoparticle gel is investigated using a new technique of time-resolved neutron scattering under steady and time-resolved large amplitude oscillatory shear (LAOS) flows. | Session 64: Rheology of Gels |
| 1041 | Direct confocal imaging of fracture precursors in casein gel | SINGH, Akash; Tateno, Michio; Simon, Gilles; Vanel, Loic; leocmach, Mathieu | For this, we have designed our own setup which is based on the principle of measuring the deflection of a cantilever. | Session 64: Rheology of Gels |
| 1042 | Dynamic Simulations of the "Bricks-and-Mortar" Mesophase in Miktoarm Block Copolymer/Homopolymer Blends | Bezik, Cody; Ramirez-Hernandez, Abelardo; De Pablo, Juan | We investigate the structural and dynamic properties of the phase, including its linear rheological behavior, response to shear, and response to uniaxial tension using three-dimensional particle-based simulations. | Session 65: Self-Assembly in Diblock and Triblock Copolymers |
| 1043 | Atomistic and Systematic Coarse-Grained Models of Polybutadiene Copolymers with Various Microstructure | Rissanou, Anastassia; Chazirakis, Antonis; Doxastakis, Manolis; Polinska, Patrycja; Burkhart, Craig; Harmandaris, Vagelis | The current study focuses on the development of rigorous coarse-grained (CG) models for specific microstructures of polybutadiene (PB) systems. | Session 65: Self-Assembly in Diblock and Triblock Copolymers |
| 1044 | Hybrid particle-field simulations of polymer-grafted nanoparticles in block copolymer melts | Bochkov, Daniil; Gibou, Frederic | In this talk we present a hybrid particle-field approach for simulating grafted particles of arbitrary shapes in which the particles’ boundaries are treated sharply without invoking any simplifying diffuse-interface approximations. | Session 65: Self-Assembly in Diblock and Triblock Copolymers |
| 1045 | Simple and Accurate Calibration of the Flory-Huggins Interaction Parameter | Willis, James; Beardsley, Tom; Matsen, Mark | We improve upon a standard method of determining the Flory-Huggins χ parameter, whereby experimental order-disorder transitions (ODTs) of symmetric diblock polymer melts are fit to the mean-field prediction, (χN) ODT. | Session 65: Self-Assembly in Diblock and Triblock Copolymers |
| 1046 | Order-disorder transition for diblock copolymer melts using field-theoretic simulations | Beardsley, Tom; Matsen, Mark | Here, we apply 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 65: Self-Assembly in Diblock and Triblock Copolymers |
| 1047 | Effect of Block Copolymers on the Printability of Epoxy Inks for Direct Ink Writing | Krogstad, Daniel; Ekbote, Rishabh; Liu, Deborah; Donley, Gavin; Rogers, Simon | This work shows that the nanostructure of printable inks can result in complex rheological behavior, but we have identified transient creep testing as an effective way to characterize the printability of these nanostructured inks. | Session 65: Self-Assembly in Diblock and Triblock Copolymers |
| 1048 | Anomalous molecular-weight dependence of aqueous polypropylene glycol in swelling of amphiphilic norbornene copolymers containing hexafluoroisopropanol | Li, Siyuan; Vogt, Bryan | Here we systematically investigate the role of hydrophobicity and molecular mass (M n) of the polyol using quartz crystal microbalance with dissipation (QCM-D) to quantify the swelling and rheological properties. | Session 65: Self-Assembly in Diblock and Triblock Copolymers |
| 1049 | Molecule-microstructure-property relation of reversible soft materials self-assembled by bottlebrush-based triblock copolymers | Nian, Shifeng; Gong, Zihao; Freychet, Guillaume; Zhernenkov, Mikhail; Cai, Liheng | Molecule-microstructure-property relation of reversible soft materials self-assembled by bottlebrush-based triblock copolymers | Session 65: Self-Assembly in Diblock and Triblock Copolymers |
| 1050 | Theory of microphase separation and micellization in solutions of intrinsically disordered proteins | Li, Siao-Fong; Muthukumar, Murugappan | We have formulated a theory of micellization and microphase separation in aqueous solutions of intrinsically disordered proteins, using self-consistent field theory and scaling arguments. | Session 65: Self-Assembly in Diblock and Triblock Copolymers |
| 1051 | Unconventional thin film pattern relaxation via direct solvent immersion annealing in a solvent mixture | Agrawal, Aman; Choate, Tyler; Sharma, Kshitij; Wu, Wenjie; Karim, Alamgir | We explore the time-scale of selective-solvent diffusion into topographically nanoimprinted films via DIA, by studying the film swelling and the onset of polymer relaxation. | Session 65: Self-Assembly in Diblock and Triblock Copolymers |
| 1052 | Block copolymer-metal oxide nanocomposite via sequential infiltration synthesis | Segal-Peretz, Tamar | We shed light on the dynamics and thermodynamics of AlO x and ZnO SIS in polymethyl methacrylate (PMMA), poly 2-vinylpiridine (P2VP) and their corresponding polystyrenes block copolymers using quantum mechanical calculations, microgravimetric measurements and high-resolution electron microscopy. | Session 65: Self-Assembly in Diblock and Triblock Copolymers |
| 1053 | Template-free alignment of lamellar block copolymers for large area sub-10 nm patterning | Singh, Maninderjeet; Zhu, Chenhui; Strzalka, Joseph; Douglas, Jack; Karim, Alamgir | In this work, we show the template-free alignment of lamellar BCPs for sub-10 nm patterning over large areas. | Session 65: Self-Assembly in Diblock and Triblock Copolymers |
| 1054 | Synthesis and Self-assembly of Saccharide-Containing Triblock Copolymers | Seo, Minji; Li, Sheng | In this contribute, we report the synthesis and morphology characterization of ABA-type triblock copolymers containing polystyrene (PS) as the synthetic mid-block and different saccharide molecules as end blocks. | Session 65: Self-Assembly in Diblock and Triblock Copolymers |
| 1055 | Periodicity and Order Parameter of Hexagonally Packed Cylindrical Phase in a Periodic Box | Feng, Yuan; Wu, Jiaping; Li, Baohui; Wang, Qiang | Here we propose a general method for calculating the periodicity of the cylindrical phase in an orthorhombic box. | Session 65: Self-Assembly in Diblock and Triblock Copolymers |
| 1056 | Apex functionality dependent Frank-Kasper phases on dendron self-assembly | Jun, Taesuk; Park, Hyunjun; Jo, Seungyun; Jeon, Hui Il; ahn, Hyungju; Lee, Byeongdu; Jang, Woo-Dong; Ryu, Du Yeol | To rationalize the free energy balance of dendron assemblies, we apply enthalpic/entropic effects which accommodate the cohesive energy of apex functionalities. | Session 65: Self-Assembly in Diblock and Triblock Copolymers |
| 1057 | Phase behavior of polymeric microemulsion in ternary A+B+AB blends | Spencer, Russell; Matsen, Mark | Mean-field theory predicts that these regions are separated by three-phase coexistence of the LAM, A-rich, and B-rich phases, which terminates at a Lifshitz critical point. | Session 66: Self-Assembly in Polymer Blends and Nanocomposites |
| 1058 | Coarse-grained molecular dynamics simulation study of structure and thermodynamics in blends with hydrogen bonding polymers | Kulshreshtha, Arjita; Hayward, Ryan; Jayaraman, Arthi | In this talk, we will present a molecular dynamics (MD) simulation study to understand morphology and phase behavior in blends with varying number and placement of H-bonding groups. | Session 66: Self-Assembly in Polymer Blends and Nanocomposites |
| 1059 | Molecular Dynamics Study of Self-assembly Behavior of Block Copolymer Blend Thin Films | Bae, Suwon; Yager, Kevin | We investigate the behavior of the thin film blends on neutral substrates that promote vertical domain orientation by means of molecular dynamics simulations. | Session 66: Self-Assembly in Polymer Blends and Nanocomposites |
| 1060 | Phase behavior of diblock copolymer-homopolymer ternary blends with a compositionally asymmetric diblock copolymer | Zhang, Bo; Xie, Shuyi; Lodge, Timothy; Bates, Frank | This study demonstrates that diblock copolymer compositional asymmetry significantly impacts the ordered phase regime, but has a marginal effect on the region displaying macroscopic phase separation. | Session 66: Self-Assembly in Polymer Blends and Nanocomposites |
| 1061 | Microphase Separation of Hydrogen-Bonded Polystyrene-Polydimethylsiloxane Copolymer Blends | Ju, Jaechul; Hayward, Ryan | We observed that macrophase- or microphase separation is dictated by the degree to which H-bonding attraction enhances the inherent immiscibility of PS-PDMS. | Session 66: Self-Assembly in Polymer Blends and Nanocomposites |
| 1062 | Emergence of Laves Phases in Diblock Copolymer/Homopolymer Blends | Mueller, Andreas; Lindsay, Aaron; Jayaraman, Ashish; Lodge, Timothy; Mahanthappa, Mahesh; Bates, Frank | Inspired by these results, we sought to explore the ability of analogous diblock/core segment homopolymer blends to form similar complex particle packings. | Session 66: Self-Assembly in Polymer Blends and Nanocomposites |
| 1063 | Decoupling the Surface Energy and Thermodynamic Contributions to Nanoparticle Surface Enrichment in Polymer Nanocomposite Films | Composto, Russell; Maguire, Shawn; Boyle, Michael; Demaree, John Derek; Bilchak, Connor; Krook, Nadia; Keller, Austin; Pana, Andreea-Maria; Ohno, Kohji; Maréchal, Manuel; Rannou, Patrice | Studies are performed above and below the lower critical solution temperature (LCST) of this system to decouple the two contributions. | Session 66: Self-Assembly in Polymer Blends and Nanocomposites |
| 1064 | Thermodynamics and Kinetics of Polymer Grafted Nanoparticle Composites | Maguire, Shawn; Composto, Russell | In this work, model binary and ternary polymer nanocomposites (PNCs) of poly(methyl methacrylate) grafted silica nanoparticles (PMMA-NP), poly(styrene- ran-acrylonitrile) (SAN), and PMMA homopolymers are examined to probe thermodynamic and kinetic parameters underlying phase behavior and nanoparticle assembly. | Session 66: Self-Assembly in Polymer Blends and Nanocomposites |
| 1065 | Tuning Nanostructure and Mechanical Properties in Polymer Materials via Reaction-Induced Phase Transitions | Hickey, Robert | The work presented here emphasizes how in situ grafting strategies drive macromolecular transformations, leading to materials with controllable nanoscale morphologies and physical properties. | Session 66: Self-Assembly in Polymer Blends and Nanocomposites |
| 1066 | Co-assembly of nonspherical and heterogeneous nanoparticles in block copolymers | Diaz, Javier; Pinna, Marco; Zvelindovsky, Andrei; Pagonabarraga, Ignacio | Co-assembly of nonspherical and heterogeneous nanoparticles in block copolymers | Session 66: Self-Assembly in Polymer Blends and Nanocomposites |
| 1067 | Stabilizing Complex Spherical Phases via Local Segregation in Polymer Blends | Xie, Jiayu; Lai, Chi; Shi, Anchang | In this presentation, we summarize in details the mechanisms to stabilize complex spherical packing phases through local segregation in various blending systems containing diblock copolymers based on our recent self-consistent field theory (SCFT) study. | Session 66: Self-Assembly in Polymer Blends and Nanocomposites |
| 1068 | Stability of the Alternating Gyroid Morphology Formed By a Triblock Copolymer Increases By Adding Homopolymer | Buchanan, Natalie; Browka, Krysia; Ketcham, Lianna; Le, Hillary; Padmanabhan, Poornima | We hypothesized that the addition of selective homopolymers will expand and fill the network and adding conformational entropy, thereby increasing the region of stability. | Session 66: Self-Assembly in Polymer Blends and Nanocomposites |
| 1069 | Entropy-Driven Assembly Behavior of Polymer-Grafted Nanoparticles in 3D Confined Block Copolymers | Xu, Meng; Yun, Hongseok; Liao, Kin; Kim, Bumjoon | Herein, we investigated the assemblies of polystyrene-grafted Au nanoparticles (Au@PS) within onion-like polystyrene- b-poly(4-vinylpyridine) (PS- b-P4VP) block copolymer (BCP) particles depending on four parameters: 1) molecular weight ( M n) of PS ligands ( N), 2) core size of Au@PS ( r), 3) grafting density of PS ligands ( σ), and 4) M n of PS- b-P4VP matrix ( P). | Session 66: Self-Assembly in Polymer Blends and Nanocomposites |
| 1070 | Interacting dislocations create shape multistability in flexible cylindrical crystals | Zakharov, Andrei; Beller, Daniel | Motivated by these observations and topological defects associated with geometrically frustrated tubular assemblies, we investigate a minimal model of dislocation dynamics in flexible 2D crystals wrapped into a cylindrical topology. | Session 67: Soft Mechanics via Geometry |
| 1071 | A fragmentation-based model for the crumpling of thin sheets | Andrejevic, Jovana; Lee, Lisa; Rubinstein, Shmuel; Rycroft, Christopher | We propose a physical explanation for this behavior by considering crumpling as a fragmentation process, partitioning a sheet into facets whose area distribution evolves according to a kinetic equation for fragmentation. | Session 67: Soft Mechanics via Geometry |
| 1072 | A computational model of thin sheets crumpled via twisting | Leembruggen, Madelyn; Andrejevic, Jovana; Kudrolli, Arshad; Rycroft, Christopher | To supplement these experimental snapshots, we introduce an efficient computational model for thin sheets that reproduces their mechanical properties and captures the phenomenology of plastic deformation under confinement. | Session 67: Soft Mechanics via Geometry |
| 1073 | Boundary Effects on Thin Film Wrinkling Patterns | Dutcher, Lauren; Lee, Carmen; Dalnoki-Veress, Kari | We focus on the effect of boundaries on the wrinkling patterns. | Session 67: Soft Mechanics via Geometry |
| 1074 | Non-Hookean Elasticity of 2D Model Tissue | Hernandez, Arthur; Marchetti, M Cristina; Bowick, Mark; Moshe, Michael; Staddon, Michael | We study the peculiar mechanical response of a mean-field approximation to the vertex model (VM) of 2D epithelia. | Session 67: Soft Mechanics via Geometry |
| 1075 | Criticality in subisostatic spring networks stabilized by thermal fluctuations | Arzash, Sadjad; Gannavarapu, Anupama; Marciel, Amanda; MacKintosh, Frederick | Here, we explore the criticality aspects of this strain-induced transition in presence of thermal fluctuations. | Session 67: Soft Mechanics via Geometry |
| 1076 | "Wrinkling in growing hyperelastic annular plates" | MEHTA, SUMIT; Raju, Gangadharan; Saxena, Prashant | In this work, we have investigated the mechanical instability in an isotropic hyperelastic growing annular plate subjected to traction on the inner and the outer edge. | Session 67: Soft Mechanics via Geometry |
| 1077 | Mechanical Adaptability of Patterns in Confined Hydrogels | Xiong, Yao; Kuksenok, Olga | We use three-dimensional gel Lattice Spring Model to simulate the dynamics of constrained hydrogels. | Session 67: Soft Mechanics via Geometry |
| 1078 | Snap-shaping groovy sheets | Meeussen, Anne; Van Hecke, Martin | Our work provides a platform where passive multistability produces controlled shape-morphing. | Session 67: Soft Mechanics via Geometry |
| 1079 | Decoding mechanics by just looking (and not deforming) | Schwarz, J. M. | And yet, constraint-counting methods, relying solely on contact network topology, can identify rigid structures within a frictional particle packing. | Session 67: Soft Mechanics via Geometry |
| 1080 | Geometric mechanics of thin sheets with cuts and folds | Niu, Lauren; Chaudhary, Gaurav; Mahadevan, L. | To quantify this, we perform numerical experiments to characterize the geometric mechanics of sheets as a function of the number, size and orientation of cuts and creases. | Session 67: Soft Mechanics via Geometry |
| 1081 | Statistical Mechanics of Low Angle Grain Boundaries in Two Dimensions | Zhang, Grace; Nelson, David | We explore order in low angle grain boundaries (LAGBs) embedded in a two-dimensional crystal at thermal equilibrium. | Session 67: Soft Mechanics via Geometry |
| 1082 | Discrete Symmetries Govern Folding of Quadrilateral-based Origami | McInerney, James; Paulino, Glaucio; Rocklin, Zeb | Here we present a novel formalism that reduces the conventional 3-vector constraints at each vertex to scalar constraints on each edge that describe the infinitesimal deformations, including face bending, of generic quadrilateral-based patterns. | Session 67: Soft Mechanics via Geometry |
| 1083 | Geometric approach to Mechanical design principles in continuous elastic sheet | Arieli, Michal; Eran, Sharon; Moshe, Michael | We present a systematic theoretical method for controlling and manipulating mechanical properties of slender solids. | Session 67: Soft Mechanics via Geometry |
| 1084 | Fracture behavior of 2D Disordered Network Mechanical Metamaterials | Reyes-Martinez, Marcos; Chan, Edwin; Soles, Christopher; Murphy, Kieran; Reid, Daniel; Jaeger, Heinrich; Nagel, Sidney; De Pablo, Juan | We take advantage of the pruning approach to study fracture behavior in 2D DNMMs. | Session 67: Soft Mechanics via Geometry |
| 1085 | Characteristics of transition to disclination disorder on curved crystalline surfaces | Agarwal, Siddhansh; Hilgenfeldt, Sascha | We previously described a criterion derived directly from shape properties of the surface that is an accurate predictor of whether a curved structure can be defect-free or not. | Session 67: Soft Mechanics via Geometry |
| 1086 | Convexity induced rigidity transitions | Gandikota, Mahesh; Parker, Amanda; Schwarz, J | We determine the existence of a rigidity-convexity correspondence in the spring network under isotropic expansion. | Session 67: Soft Mechanics via Geometry |
| 1087 | Isigami: a Novel Highly Reconfigurable Surface | Katz, Benjamin; Crespi, Vincent | Isigami: a Novel Highly Reconfigurable Surface | Session 67: Soft Mechanics via Geometry |
| 1088 | The effect of boundary curvature on the wrinkling of thin suspended films | Janssens, Stoffel; Sutisna, Burhannudin; Giussani, Alessandro; Vazquez Cortes, David; Fried, Eliot | We show that λ monotonically decreases with κ and present a model that predicts this. | Session 67: Soft Mechanics via Geometry |
| 1089 | Shapes on a plane: mechanical properties of geometric models of tissue | Sussman, Daniel | In this talk, I will discuss a theoretical framework for understanding dense cellular matter that coarse grains complex biological units into entirely geometric entities. | Session 67: Soft Mechanics via Geometry |
| 1090 | Thermal fluctuations of singular mechanical networks | Mannattil, Manu; Schwarz, J. M.; Santangelo, Christian | In this study, we explore the geometric and topological origins of these singularities and their effects when such networks are equilibrated with a thermal bath. | Session 67: Soft Mechanics via Geometry |
| 1091 | Perfectly Imperfect Origami: How the imperfections in self-folding origami allow robust folding | Lee-Trimble, Mary Elizabeth; Kang, Ji-Hwan; Hayward, Ryan; Santangelo, Christian | To attempt to understand this misfolding problem, we introduce a bar and hinge model for self-folding, triangulated origami that allows both face stretching and face bending. | Session 67: Soft Mechanics via Geometry |
| 1092 | Statistical mechanics of 2D sheets under uniaxial tension | Bahri, Mohamed El Hedi; Sarkar, Siddhartha; Kosmrlj, Andrej | Motivated by this, we investigate how isotropic sheets respond to uniaxial tension by employing the renormalization group. | Session 67: Soft Mechanics via Geometry |
| 1093 | Spontaneous Tilt of Thermalized Elastic Sheets | Chen, Zhitao; Wan, Duanduan; Bowick, Mark | Through molecular dynamic simulations and theoretical analysis, we show that a thermalized elastic sheet clamped on one edge spontaneously tilts out of the plane of clamping, hence breaking the inversion symmetry of the system. | Session 67: Soft Mechanics via Geometry |
| 1094 | Changing the jamming transition with auxetic metagrains | Haver, Daan; Coulais, Corentin | This work provides a novel method to self-adjust a close packing into the shear-jammed regime, preventing jamming inside the packing. | Session 67: Soft Mechanics via Geometry |
| 1095 | Statistical mechanics of nanotubes | Sarkar, Siddhartha; Bahri, Mohamed El Hedi; Kosmrlj, Andrej | We investigate the effect of thermal fluctuations on the mechanical properties of nanotubes by employing tools from statistical physics. | Session 67: Soft Mechanics via Geometry |
| 1096 | Advanced Dielectric Polymeric Materials with Rational Design of Nano-Morphologies | Chen, Xin; Zhang, Qiyan; Zhang, Tian; Zhang, Qiming | In this talk, we will present several strategies to modify the nanostructures for developing polymer dielectrics with outstanding performance. | Session 68: Structure and Dynamics of Charged Polymers |
| 1097 | The nanostructure and ion dynamics of novel hydrocarbon ionene AEMs via scattering and simulation | Schibli, Eric; Holdcroft, Steven; Frisken, Barbara | We have investigated a promising series of fully aromatic hydrocarbon ionene anion-exchange membranes (AEMs) utilizing a combination of X-ray scattering and molecular dynamics simulations to elucidate the morphology of these materials and have utilized molecular dynamics to investigate the role of cation and polymer architecture in ion transport dynamics. | Session 68: Structure and Dynamics of Charged Polymers |
| 1098 | Charging Dynamics and Structure of Ionic Liquids in Nanoporous Supercapacitors | Breitsprecher, Konrad; Holm, Christian; Kondrat, Svyatoslav | Charging Dynamics and Structure of Ionic Liquids in Nanoporous Supercapacitors | Session 68: Structure and Dynamics of Charged Polymers |
| 1099 | Intra-chain electrostatic correlations govern charge regulation of weakly dissociating polyelectrolytes | Ghasemi, Mohsen; Larson, Ronald | Here, we develop a detailed model that combines an acid-base equilibrium with a random phase approximation (RPA) of electrostatic correlations for a solution containing weak polyacids. | Session 68: Structure and Dynamics of Charged Polymers |
| 1100 | Field Theory Description of Polyelectrolyte-Surfactant Coacervate Phase Behavior | Madinya, Jason; Sing, Charles | In this work we present a field theoretic calculation(1) for modeling phase separation in charged polymer and surfactant solutions, where we treat micelle surface sites as permanent sites interacting with polymer density fields. | Session 68: Structure and Dynamics of Charged Polymers |
| 1101 | Effect of Added Salt on Disordered Poly(ethylene oxide)-Block-Poly(methyl methacrylate) Copolymer Electrolytes | Shah, Neel; Dadashi-Silab, Sajjad; Galluzzo, Michael; Chakraborty, Saheli; Loo, Whitney; Matyjaszewski, Krzysztof; Balsara, Nitash | We studied the effect of salt addition on a diblock copolymer system with a negative Flory-Huggins interaction parameter, χ, indicative of attractive interactions between the two blocks. | Session 68: Structure and Dynamics of Charged Polymers |
| 1102 | Conformation and aggregation of polyelectrolyte in poor solvents | Duan, Chao; Wang, Rui | Here, we develop a theory by systematically including the electrostatic interactions into the self-consistent field theory for polymers to study the single-chain conformation and multi-chain aggregation of PE in poor solvents. | Session 68: Structure and Dynamics of Charged Polymers |
| 1103 | A computational approach to characterize gating in ion channels | Guardiani, Carlo; Costa, Flavio; Giacomello, Alberto | Since this process occurs on a timescale not reachable by MD simulations, we employed Targeted MD, a technique that imposing a bias on RMSD, steers the molecule between fixed end states. | Session 68: Structure and Dynamics of Charged Polymers |
| 1104 | Controlling the Properties of Ion Containing Polymers, Hydrogels and Membranes | Olvera De La Cruz, Monica | Here we explore the physical properties, including structure, ion transport and reconfigurability of ion-containing polymers, gels and membranes in bulk and confinement for ionic devices utilization. | Session 68: Structure and Dynamics of Charged Polymers |
| 1105 | Self Assembly of Block Copolymers in Ionic-liquid Cured Epoxy | Liu, Deborah; Krogstad, Daniel | In this work, the ability of ionic liquids to act as both a structure directing and curing agent in epoxy/block copolymer (BCP) blends is discussed. | Session 68: Structure and Dynamics of Charged Polymers |
| 1106 | Effect of Cluster Cohesion on Dynamics of Ionic Polymers in Solutions: MD Simulations Studies | Kosgallana, Chathurika; Grest, Gary; Perahia, Dvora | We find that the dynamics of the polymer that is constrained on the length scale of the ionic cluster in toluene is enhanced as tiny quantities of ethanol are added. | Session 68: Structure and Dynamics of Charged Polymers |
| 1107 | A Coarse-grained Approach to Understanding the Behavior of Polyelectrolyte Solutions | Kaur, Supreet; Yethiraj, Arun | We present a coarse-grained approach to modeling polyelectrolyte solutions, with a goal of studying large systems with adequate chemical detail, including explicit solvent. | Session 68: Structure and Dynamics of Charged Polymers |
| 1108 | Polyelectrolyte gels in salt solutions: a computational study | Wang, Zilu; Jacobs, Michael; Dobrynin, Andrey | To understand the factors influencing the PG swelling, we performed coarse-grained molecular dynamics simulations of PGs in salt solutions. | Session 68: Structure and Dynamics of Charged Polymers |
| 1109 | Mechanisms of Directional Polymer Crystallization | Krauskopf, Alejandro; Jimenez, Andrew; Lewis, Elizabeth; Vogt, Bryan; Muller, Alejandro; Kumar, Sanat | In this work, we perform analyses of SAXS, DSC, and CPOM of zone annealed PEO in order to examine these postulates. | Session 69: Structured Polymers and Their Advanced Morphological Characterizations |
| 1110 | Investigating topological and group contribution predictive schemes for the heat capacity of polyzwitterions | Clark, Andrew; Rosenbaum, Michael; Biswas, Yajnaseni; Asatekin, Ayse; Cebe, Peggy | PSBMA, PSBMAm, PSB2VP and PSB4VP thermally degrade prior to the glass transition allowing for measurement only of the solid-state c p. Theoretical values of solid state c p were calculated for the polyzwitterions using topological and group contribution methods and compared to the measured values. | Session 69: Structured Polymers and Their Advanced Morphological Characterizations |
| 1111 | Twins in tubular networks: (422) double gyroid twin & (222) double diamond twin | Feng, Xueyan; Thomas, Edwin | Twins in tubular networks: (422) double gyroid twin & (222) double diamond twin | Session 69: Structured Polymers and Their Advanced Morphological Characterizations |
| 1112 | 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 69: Structured Polymers and Their Advanced Morphological Characterizations |
| 1113 | Highly Conductive, Reconfigurable Nanocomposites of a Nanostructured Carbon Material and a Dynamic Polymer Network | Sang, Zhen; Zhou, Qing; Gardea, Frank; Sukhishvili, Svetlana | This work introduced a new approach to address major challenges in polymer nanocomposites including good filler dispersity, enhanced electrical and mechanical properties, and 3D printability of CPCs. | Session 69: Structured Polymers and Their Advanced Morphological Characterizations |
| 1114 | Structural Characterization of Heterogeneities in Highly Loaded Particle Composites Fabricated via Direct Ink Writing | Wagner, Karla; Jang, Dong June; Jang, Sungwoo; Brettmann, Blair; Thadhani, Naresh | Therefore, this work investigates the influence of processing parameters, polymer binder, and the ratio of volume fractions of solids with a bimodal size distribution on structural heterogeneity. | Session 69: Structured Polymers and Their Advanced Morphological Characterizations |
| 1115 | Formation of difuran-diketopyrrolopyrrole adsorption layers on graphite probed in molecular simulations | Hadjab, Moufdi; Savchenko, Vladyslav; Guskova, Olga | In this computational work, we investigate the adsorption layers of N-unsubstituted difuran-diketopyrrolopyrroles (DPP). | Session 69: Structured Polymers and Their Advanced Morphological Characterizations |
| 1116 | Temperature-Driven Grafted Nanoparticle Penetration into Polymer Melt: Role of Enthalpic and Entropic Interactions. | Swain, Aparna; Das A, Nimmi; Begam, Nafisa; Bhattacharyya, Arpan; Basu, Jaydeep; chandran, Sivasurender; sprung, Michael | Here we report thermal stability, membrane flexibility when the temperature of the system is below the glass transition temperature and the penetration of NP increased toward the glass transition temperature of underlying films. | Session 69: Structured Polymers and Their Advanced Morphological Characterizations |
| 1117 | Effects of conformational chirality on the lamellar morphology in block copolymers | Buchanan, Natalie; Provenzano, Julia; Padmanabhan, Poornima | In this study, we use particle-based simulations to investigate the phase behavior of model block copolymers exhibiting conformational chirality. | Session 69: Structured Polymers and Their Advanced Morphological Characterizations |
| 1118 | Orthogonal Nanoprobes for One- and Two-Color Optical Super-Resolution Microscopy Imaging of Distinct Nanodomains in Composite Diblock Copolymer Thin Films | Chapman, Dana; Hinckley, Joshua; Erstling, Jacob; Wiesner, Ulrich | Here, we introduce a novel class of ultrasmall aluminosilicate nanoparticles ("aC’ dots") employed in stochastic optical reconstruction microscopy (STORM) with a single excitation source and without specific aqueous imaging buffers. | Session 69: Structured Polymers and Their Advanced Morphological Characterizations |
| 1119 | Atomistic investigation on the effect of different counterions and associated bridging mechanism in polyelectrolyte brush. | Pial, MD Turash Haque; Sachar, Harnoor; Das, Siddhartha | In this study, we have performed all-atom MD simulations of polyelectrolyte brush grafted systems with different counterions and salt. | Session 69: Structured Polymers and Their Advanced Morphological Characterizations |
| 1120 | Isotropic Bulk Heterojunctions with Multiple Electronic Domains in Non-Fullerene Organic Photovoltaic Active Layers revealed by Cross-Sectional Scanning Tunneling Microscopy and Spectroscopy. | Dulal, Rabindra; Balasubramanian, Ganesh; Chen, Wei; Chien, Te-Yu | Isotropic Bulk Heterojunctions with Multiple Electronic Domains in Non-Fullerene Organic Photovoltaic Active Layers revealed by Cross-Sectional Scanning Tunneling Microscopy and Spectroscopy. | Session 69: Structured Polymers and Their Advanced Morphological Characterizations |
| 1121 | Probing Stretchable Features of Conjugated Polymer from Molecular Level to Mesoscale with Soft X-Ray Spectroscopy and Scattering | Zhong, Wenkai; Su, Gregory; Freychet, Guillaume; Liu, Feng; Wang, Cheng | In this work, we used N2200 as a prototype polymer to investigate the stretchable features on the molecular level and mesoscale during tensile testing. | Session 69: Structured Polymers and Their Advanced Morphological Characterizations |
| 1122 | Crystallization and phase behavior in hybrid organic-inorganic diblock and triblock copolymers with salt | Sethi, Gurmukh; Chakraborty, Saheli; Villaluenga, Irune; Balsara, Nitash | Crystallization and phase behavior in hybrid organic-inorganic diblock and triblock copolymers with salt | Session 69: Structured Polymers and Their Advanced Morphological Characterizations |
| 1123 | The Effects of Regioregularity on the Thermotropic Liquid Crystalline Phase Transitions of Poly(3-dodecylthiophene) | Park, Hyeonjung; Han, Moon Jong; Kim, Youngkwon; Kim, Eun Ji; Yoon, Dong Ki; Kim, Hyeong; Kim, Bumjoon | We investigate the thermotropic liquid crystalline (LC) phase transition of regioregularity (RR)-controlled poly(3-dodecylthiophene) (P3DDT). | Session 69: Structured Polymers and Their Advanced Morphological Characterizations |
| 1124 | Geometry-Dictated Wrinkle Patterns in Vapor-Deposited Thin Films | Enright, Robert; Bradley, Laura | Here, we present a method to produce fluoropolymer films which spontaneously wrinkle when deposited onto soft substrates via the solvent-free initiated chemical vapor deposition (iCVD) process. | Session 70: Surfaces, Interfaces, Thin Films, and Coatings |
| 1125 | Polymer Colloidal Crystals reinforced by Supercritical Fluids | Babacic, Visnja; Varghese, Jeena; Coy, Emerson; Kang, Eunsoo; Pochylski, Mikolaj; Gapinski, Jacek; Fytas, George; Graczykowski, Bartlomiej | We employed Brillouin light scattering to monitor in-situ the mechanical vibrations of the crystal and thereby determine preferential pressure, temperature and time ranges for soldering. | Session 70: Surfaces, Interfaces, Thin Films, and Coatings |
| 1126 | Fabrication of uniform thick films through dip-coating with vibration | Lee, Jeongrak; Kwak, Hyunsu; Lee, Byungho; Lee, Anna | Recently, fabrication method of thick films was proposed based on the dipping of a solid substrate in a neutral buoyancy bi-layer liquid bath and applying vibration. | Session 70: Surfaces, Interfaces, Thin Films, and Coatings |
| 1127 | Random, Amphiphilic, Charged Copolymers for Protein Encapsulation in Solution and at Interfaces | Waltmann, Curt; Wang, Jeremy; Olvera De La Cruz, Monica | In aqueous solution, we show the formation of complexes slightly larger than the protein itself. | Session 70: Surfaces, Interfaces, Thin Films, and Coatings |
| 1128 | Diffusion Kinetics and Capacitive Dye Removal by Block Copolymer Based Porous Carbon Fibers | Serrano, Joel; Khan, Assad Ullah; Liu, Tianyu; Esker, Alan; Liu, Guoliang | Diffusion Kinetics and Capacitive Dye Removal by Block Copolymer Based Porous Carbon Fibers | Session 70: Surfaces, Interfaces, Thin Films, and Coatings |
| 1129 | Topological waves in passive and active fluids on curved surfaces | Green, Richard; Armas, Jacome; de Boer, Jan; Giomi, Luca | In this talk I will examine two soft matter systems, one passive and one active, and consider how the models and topological modes are connected. | Session 70: Surfaces, Interfaces, Thin Films, and Coatings |
| 1130 | Non-Hermitian delocalization of interacting directed polymers on periodic substrates | Patapoff, Alexander; Melkani, Abhijeet; Paulose, Jayson | We explore the interplay of band theory and non-Hermitian mechanics in a classical system of interacting directed polymers on a substrate with periodic grooves. | Session 70: Surfaces, Interfaces, Thin Films, and Coatings |
| 1131 | Structural changes during drying of nano-aggregated inks | wang, jianqi; Rishi, Kabir; Beaucage, Greg; Kuzmenko, Ivan | Structural changes during drying of nano-aggregated inks | Session 70: Surfaces, Interfaces, Thin Films, and Coatings |
| 1132 | Self-assembly of Block Copolymers in Thin Films with Photo-Induced Solid-State Conversion | Hu, Mingqiu; Li, Xindi; Rzayev, Javid; Russell, Thomas | We developed a series of high- X low- N block copolymers using solid-state conversion from phase-mixed poly(solketal methacrylate)- b-polystyrene to strongly microphase-separated poly(glycerol monomethacrylate)- b-polystyrene, where X was massively increased. | Session 70: Surfaces, Interfaces, Thin Films, and Coatings |
| 1133 | 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 70: Surfaces, Interfaces, Thin Films, and Coatings |
| 1134 | Antimicrobial Surface Modification via Self-Assembled Nanopatterns of Block Copolymer Films | Salatto, Daniel; Benziger, Todd; Bajaj, Yashasvi; Huang, Zhixing; Yavitt, Benjamin; Takenaka, Mikihito; Thanassi, David; Endoh, Maya; Koga, Tad | In this talk, we use nanopatterned surfaces fabricated by polystyrene-block-poly(methyl methacrylate) diblock copolymers as rational models. | Session 70: Surfaces, Interfaces, Thin Films, and Coatings |
| 1135 | Solvated Polymer Translocation Under Confinement Using an Entropic Barrier Model | Manohar, Neha; Riggleman, Robert; Stebe, Kathleen; Lee, Daeyeon | In this study, we probe the effect of polymer-surface interactions on the kinetics of confined polymer translocation through an entropic barrier between two cavities and investigate how this effect varies with solvent quality (excluded volume interactions) and confinement. | Session 70: Surfaces, Interfaces, Thin Films, and Coatings |
| 1136 | 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 [Soft Matter 11, 862 (2015)], 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 70: Surfaces, Interfaces, Thin Films, and Coatings |
| 1137 | Patterning Polyacrylonitrile Thin Films Using Capillary Force Lithography | Yuan, Chuqing; Barry, Rebecca; Terlier, Tanguy; Beers, Kathryn; Karim, Alamgir | Herein, we demonstrate that simply adding a small amount of an ionic liquid (IL) can greatly improve the imprintability of PAN by decelerating the crystallization rate and providing PAN with the required mobility at accessible temperatures for efficient mold filling. | Session 70: Surfaces, Interfaces, Thin Films, and Coatings |
| 1138 | Polycaprolactone for Inorganic Materials Infiltration: A Promising Addition to Sequential Infiltration Synthesis Polymer Family | Biswas, Mahua; Libera, Joseph; Darling, Seth; Elam, Jeffrey | In this work, in situ Fourier transform infrared spectroscopy (FTIR) measurements have been performed during Al 2O 3 and TiO 2 SIS in three homopolymers: poly(methyl methacrylate) (PMMA), poly(ε-caprolactone) (PCL), and poly(2-vinylpyridine) (P2VP). | Session 70: Surfaces, Interfaces, Thin Films, and Coatings |
| 1139 | Engineering Lignin-derived Polymers to be Recyclable by Design. | Sternberg, James; Pilla, Srikanth | In this presentation, we report the results of a study aimed at chemically recycling lignin-derived non-diisocyanate polyurethanes and track the structural alteration that occurs to recycled precursors. | Session 71: Sustainable Polymers: Fundamental Properties, Applications, and Design for End-of-Life |
| 1140 | Bio-based Reprocessable Polyhydroxyurethane Networks: Full Recovery of Cross-link Density with Three Concurrent Dynamic Chemistries | Hu, Sumeng; Chen, Xi; Torkelson, John | Despite significant past efforts to improve the renewability and recyclability of non-isocyanate polyurethane (NIPU) networks, no previous study has attempted to achieve reprocessability of bio-based polyhydroxyurethane (PHU) networks. | Session 71: Sustainable Polymers: Fundamental Properties, Applications, and Design for End-of-Life |
| 1141 | Non-isocyanate Polyurethanes for Thermoplastics and Foams: Opportunities for Green Chemistry and Sustainability | Long, Timothy; Sintas, Jose; Wolfgang, Josh | Non-isocyanate Polyurethanes for Thermoplastics and Foams: Opportunities for Green Chemistry and Sustainability | Session 71: Sustainable Polymers: Fundamental Properties, Applications, and Design for End-of-Life |
| 1142 | Dynamic covalent polymer networks and network composites: Excellent cross-link density recovery and elevated-temperature creep resistance after multiple recycling steps | Torkelson, John; Li, Lingqiao; Bin Rusayyis, Mohammed; Chen, Xi; Jin, Kailong; Hu, Sumeng | We show that elevated-temperature (T) creep can be strongly suppressed or arrested in both addition-type and step-growth-type DCPNs and their composites, including biobased and synthetic, by use of certain chemistries where the dynamic nature is entirely reversible (dissociative) or both reversible and exchange (associative). | Session 71: Sustainable Polymers: Fundamental Properties, Applications, and Design for End-of-Life |
| 1143 | The Effect of Processing on Crystallization in Mixed Polyolefins | Huang, Derek; Kotula, Anthony; Migler, Kalman | Here we utilize the rheo-Raman-microscope and phase contrast microscopy under shear to explore the model immiscible system of isotactic polypropylene and high density polyethylene. | Session 71: Sustainable Polymers: Fundamental Properties, Applications, and Design for End-of-Life |
| 1144 | Interplay Between Electrostatic and Hydrophobic Interactions in Aqueous Dispersions of OSA-Modified Phytoglycogen Nanoparticles | Miki, Carley; Shamana, Hurmiz; Dutcher, John | We consider the covalent attachment of charged, hydrophobic octenyl succinic anhydride (OSA) chains to the weakly charged, hydrophilic surface of phytoglycogen. | Session 71: Sustainable Polymers: Fundamental Properties, Applications, and Design for End-of-Life |
| 1145 | Crazing Mechanism and Physical Aging of Poly(lactide) Toughened with PEO-PBO Diblock Copolymer | mccutcheon, charles; Zhao, Boran; Jin, Kailong; Bates, Frank; Ellison, Christopher | Crazing Mechanism and Physical Aging of Poly(lactide) Toughened with PEO-PBO Diblock Copolymer | Session 71: Sustainable Polymers: Fundamental Properties, Applications, and Design for End-of-Life |
| 1146 | From Biomass Waste to Performance-Advantaged Materials: Structure-Property Relationships in Lignin-Based Polymers | Epps, Thomas | Here, we demonstrate that materials with reproducible thermal and mechanical characteristics can be designed in a controlled and predictable manner from batches of monomers with complex and somewhat variable compositions, such as minimally processed bio-oils obtained from depolymerized lignin. | Session 71: Sustainable Polymers: Fundamental Properties, Applications, and Design for End-of-Life |
| 1147 | Self-catalytic Preparation of Epoxy Vitrimers: Mechanical performance, Adaptivity and Recyclability | Zhang, Jinwen | We has made a great effort on developing catalyst-free or internally catalyzed epoxy vitrimers. | Session 71: Sustainable Polymers: Fundamental Properties, Applications, and Design for End-of-Life |
| 1148 | Systematic pyrolysis of commercial polypropylene for chemical recycling applications | Le, Amy; Park, Nayoung; Krishnamoorti, Ramanan | Collectively, these studies aim to investigate the viscoelastic properties of functionalized polypropylene and establish heuristics for the design of a new class of polymers. | Session 71: Sustainable Polymers: Fundamental Properties, Applications, and Design for End-of-Life |
| 1149 | Characterization of Fibril Hierarchical Self-Assembly of Sugar-based Poly(D-glucose carbonate) Amphiphilic Block Copolymers in Solution | Lee, Jee Young; Song, Yue; Wooley, Karen; Pochan, Darrin | Motivated by the recent drive to replace petrochemical plastics for more renewable source-based materials, our efforts focus on designing and characterizing a next generation biomolecular-based polymer for solution assembly applications. | Session 71: Sustainable Polymers: Fundamental Properties, Applications, and Design for End-of-Life |
| 1150 | The generalized capstan equation: contact mechanics between an elastic rod and a frictional rigid cylinder | Grandgeorge, Paul; Sano, Tomohiko; Reis, Pedro | In this talk, we present an enhanced capstan model based on Kirchhoff-rod theory, which considers both the thickness and elasticity of the sliding filament. | Session 72: Textiles and Topology: Filaments and Tangles |
| 1151 | Packing Architecture and Mechanical Behaviors of Flexible Filaments Confined in Vesicles | Yi, Xin; Shi, Chao | Here we present our recent theoretical work on how packing architectures and mechanical behaviors of confined flexible nanofibers in vesicles are regulated by the the filament length and rigidities. | Session 72: Textiles and Topology: Filaments and Tangles |
| 1152 | Time-dependent Knotting of Agitated Chains | Gendron, Ingrid; Savard, Katherine; Capaldi, Xavier; Capaldi, Luc; Liu, Zezhou; Zeng, Lili; Reisner, Walter | Here we present an experimental setup in which knot formation is driven by a tumbling motion along with a software interface to process complex knot data with high crossing numbers. | Session 72: Textiles and Topology: Filaments and Tangles |
| 1153 | Bioinspired architected composites with enhanced energy absorption | Jiang, Huan; Chen, Yanyu | Inspired by the multiscale configuration of the microstructure of cork, here we create a new type of lightweight architected composite structure with a multilayered arrangement of hard brittle and soft flexible phases. | Session 72: Textiles and Topology: Filaments and Tangles |
| 1154 | Percolation Threshold of Kinetoplast DNA Networks | Ragotskie, Joshua; Morrison, Nathaniel; Blair, Ryan; Klotz, Alexander | With this protocol we can study the mechanics of membranes with varied bending rigidity, and we observe that dynamics are slowed by link removal. | Session 72: Textiles and Topology: Filaments and Tangles |
| 1155 | Emergent plasticity and hysteresis in disordered packings of filaments. | Weiner, Nichalas; Bhosale, Yashraj; King, Hunter; Gazzola, Mattia | Emergent plasticity and hysteresis in disordered packings of filaments. | Session 72: Textiles and Topology: Filaments and Tangles |
| 1156 | Energy Harvesting in Soft Materials | Ghosh, Nilanjana; Paley, Derek | We use planar Discrete Elastic Rod theory combined with an equivalent circuit models of a piezoelectric device to describe energy generation during stretching and bending motion of a soft robotic appendage in a fluid. | Session 72: Textiles and Topology: Filaments and Tangles |
| 1157 | Let me spin you a yarn: fiber geometry and the elasticity of twisted filaments | Atkinson, Daria; Santangelo, Christian; Grason, Gregory | Ordered ground states in filament bundles, however, are highly geometrically constrained, and we show that only two families of filament textures permit equidistance between the constituent filaments—the developable domains, which can bend, but not twist, and the helical domains, which can twist uniformly, but not bend. | Session 72: Textiles and Topology: Filaments and Tangles |
| 1158 | Physical trefoil knots: elastic deformation and failure | Johanns, Paul; Grandgeorge, Paul; Sano, Tomohiko; Baek, Changyeob; Maddocks, John; Reis, Pedro | To understand the local geometry of this fundamental knot, we constructed both open and closed physical trefoil knots tied in an elastic rod. | Session 72: Textiles and Topology: Filaments and Tangles |
| 1159 | Towards an understanding of the mechanical response of aramid fibers at the filament scale | Richard, Clotilde; Joannès, Sébastien; Marcellan, Alba | In this work, we developed multiaxial characterization techniques at the filament scale. | Session 72: Textiles and Topology: Filaments and Tangles |
| 1160 | 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 device concepts enabled by such advances. | Session 73: The Organic Electrochemical Transistor |
| 1161 | Electrolyte-Gated Transistors for Fundamental Physics and for Applications | Frisbie, C. Daniel | Electrolyte-Gated Transistors for Fundamental Physics and for Applications | Session 73: The Organic Electrochemical Transistor |
| 1162 | Adapting organic electronics to biology (and not vice versa!) | Owens, Róisín | In this presentation, I will discuss our recent progress in adapting conducting polymer devices, specifically the Organic Electrochemical Transistor (OECT), to integrate with 3D cell models. | Session 73: The Organic Electrochemical Transistor |
| 1163 | 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 73: The Organic Electrochemical Transistor |
| 1164 | Organic Electrochemical Transistors as Wearable, Human-Biochemistry Monitoring Technologies | Harris, Jonathan; Yu, Songyan; Runyon, J; Sternberg, Esther; Ratcliff, Erin | This talk will focus on device physics, interface characterizations, and viability of organic electrochemical transistors for wearable sweat sensors. | Session 73: The Organic Electrochemical Transistor |
| 1165 | Diblock Copolymer Melts of Linear Chains, Rings and Trefoil Knots in Lamellar Morphology: A Molecular Dynamics Simulations Study | Carrillo, Jan-Michael; Kumar, Rajeev; Sumpter, Bobby | We present results of coarse-grained molecular dynamics simulations of phase separating diblock copolymer melts having different chain topologies. | Session 74: Topological Effects in Soft Matter |
| 1166 | Topological Tuning of Polymer and DNA Dynamics | Michieletto, Davide | In this talk, I will discuss how subtle architecture-specific topological interactions called “threadings” can be identified using persistence homology [1] and present numerical evidence of how they can drive the onset of a "topological glass" in systems of ring polymers [2,3]. | Session 74: Topological Effects in Soft Matter |
| 1167 | Nonlinear Dynamics of Nonconcatenated Entangled Ring Polymers | Rubinstein, Michael; Parisi, Daniele; Costanzo, Salvatore; Jeong, Youncheol; Ahn, Junyoung; Chang, Taihyun; Vlassopoulos, Dimitris; Halverson, Jonathan; Kremer, Kurt; Ge, Ting; Grest, Gary; Srinin, Watee; Grosberg, Alexander | We develop a shear slit model explaining many subtle details of observed conformations and dynamics as well as the chain length-dependent behavior of viscosity in the non-universal regime at large shear rates. | Session 74: Topological Effects in Soft Matter |
| 1168 | Free Energy of a Knotted Polymer Confined to Narrow Cylindrical and Conical Channels | Polson, James; Hastie, Cameron | For cylindrical confinement, we examine polymers with a single knot of topology 3 1, 4 1, or 5 1, as well as unknotted polymers that are capable of forming S-loops. | Session 74: Topological Effects in Soft Matter |
| 1169 | The many faces of topological defects in smectic liquid crystals | Monderkamp, Paul; Wittmann, Rene; Smallenburg, Frank; Loewen, Hartmut | As previous work has largely focused on understanding the topological defects in nematic liquid crystals, our goal is to quantify the topological features of smectic states in confinement. | Session 74: Topological Effects in Soft Matter |
| 1170 | Topological entanglement of polymers and viscoelasticity | Panagiotou, Eleni | In this talk we will see how rigorous measures of topological complexity from Knot Theory can be applied to quantify polymer entanglement. | Session 74: Topological Effects in Soft Matter |
| 1171 | Predicting Degeneracy and Topological Properties in 2D Phononic Band Diagrams | Dethe, Tejas; Sarkar, Siddhartha; Marincic, Matevz; Zhilkina, Polina; Kosmrlj, Andrej | We can draw analogies between band diagrams in phononic crystals that describe wave propagation and electronic band diagrams using the well-established tools in hard condensed matter theory. | Session 74: Topological Effects in Soft Matter |
| 1172 | Topological-Order Beyond 2D U(1) Systems: A Novel Perspective on Solidification and Curvature in Crystals and Glassy Solids | Gorham, Caroline | We suggest that the existence of glassy solids is an artifact of quaternion orientational order parameter undergoing a phase transition in the quaternion plane (4D/3D+1t). | Session 74: Topological Effects in Soft Matter |
| 1173 | When Do Polyelectrolytes Entangle? | Jacobs, Michael; Dobrynin, Andrey | Here, we develop an approach based on a scaling relationship between solution correlation length ξ≈lgν/B and number of monomers per correlation blob g for polymers with monomer projection length l. Numerical coeffiecients B are obtained from plateaus of normalized specific viscosity ηsp(c)cα/N as a function of monomer concentration c with degree of polymerization N. Exponent α=1/(1-3ν) describes the concentration dependence of the number of monomers per correlation blob, g∼c α. | Session 74: Topological Effects in Soft Matter |
| 1174 | Disentangling the Dynamics of Prime Knots | Park, Hyo Jung; Mahadevan, Lakshminarayanan; Lappala, Anna | With the help of Molecular Dynamics simulations, we build a framework to analyze correlated motions in prime knots modeled as polymer chains, and study how these motions relate to their local structural properties. | Session 74: Topological Effects in Soft Matter |
| 1175 | Discovering Topological Invariants in Inhomogeneous Polymeric Systems | Kumar, Rajeev | In this talk, I will present our work related to understanding topological invariants in melts of linear and ring polymers. | Session 74: Topological Effects in Soft Matter |
| 1176 | Acoustic probes for plasticity in amorphous materials | Tanguy, Anne; Lund, Fernando; Gravouil, Anthony; GIORDANO, VALENTINA; Luo, Haoming; Desmarchelier, Paul | We will discuss in this talk the signature of plasticity in acoustic scattering in amorphous materials. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1177 | Atomic nonaffinity as structural indicator of protocol-dependent plasticity in amorphous solids | Xu, Bin; Falk, Michael; Patinet, Sylvain; Guan, Pengfei | Based on a perturbation analysis of the potential energy landscape, we derive a new structural indicator, termed the atomic nonaffinity, which qualifies the contribution of an individual atom to the total nonaffine modulus. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1178 | Understanding The Degree of Cluster Expansions | Barroso-Luque, Luis; Ceder, Gerbrand | Notable extensions to include multi-lattice systems, and the use of new regression techniques have established the CE as a standard method in the computational study of multicomponent crystals. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1179 | Random-field Ising model criticality in glass-forming liquids | Guiselin, Benjamin; Berthier, Ludovic; Tarjus, Gilles | Combining umbrella sampling techniques with an extensive finite-size scaling analysis, we demonstrate the existence of a first-order transition line and of a random-field Ising model critical point in the thermodynamic limit [2]. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1180 | Field-induced freezing in the unfrustrated Ising antiferromagnet | Iaizzi, Adam | We study instantaneous quenches from infinite temperature to well below Tc in the two-dimensional (2D) square lattice Ising antiferromagnet in the presence of a longitudinal external magnetic field. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1181 | A scaling law describes the spin-glass response in theory, experiments and simulations | Paga, Ilaria; Zhai, Qiang; Baity-Jesi, Marco; Calore, Enrico; Gil-Narvion, Jose Miguel; Gordillo-Guerrero, Antonio; Iñiguez, David; Maiorano, Andrea; Marinari, Enzo; Martin-Mayor, Victor; Moreno-Gordo, Javier; Muñoz-Sudupe, Antonio; Navarro, Denis; Orbach, Raymond; Parisi, Giorgio; Perez-Gaviro, Sergio; Ricci-Tersenghi, Federico; Ruiz-Lorenzo, Juan Jesús; Schifano, Sebastiano Fabio; Seoane, Beatriz; Tarancon, Alfonso; Tripiccione, Raffaele; Yllanes, David; Cruz, Andrés; Fernández, Luis Antonio | We introduced a scaling law that describes the system’s response over its entire natural range of variation. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1182 | Temperature Chaos does exists in non-equilibrium spin-glass dynamics. | Moreno-Gordo, Javier; Baity-Jesi, Marco; Calore, Enrico; Cruz, Andrés; Fernández, Luis Antonio; Gil-Narvion, Jose Miguel; Gonzalez-Adalid, Isidoro; Gordillo-Guerrero, Antonio; Iñiguez, David; Maiorano, Andrea; Marinari, Enzo; Martin-Mayor, Victor; Muñoz-Sudupe, Antonio; Navarro, Denis; Paga, Ilaria; Parisi, Giorgio; Perez-Gaviro, Sergio; Ricci-Tersenghi, Federico; Ruiz-Lorenzo, Juan Jesús; Schifano, Sebastiano Fabio; Seoane, Beatriz; Tarancon, Alfonso; Tripiccione, Raffaele; Yllanes, David | I shall argue that an effect that closely mimics Temperature Chaos is, indeed, present in the non-equilibrium dynamics of a spin glass. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1183 | Analysis of two-level systems and mechanical loss of amorphous coatings by non-cage-breaking and cage-breaking transitions | Jiang, Jun; Mishkin, Alec; Prasai, Kiran; Zhang, Rui; Bassiri, Riccardo; Fejer, Martin; Cheng, Hai-Ping | 129, 164507 (2008)], the TLSs we find for pure and doped tantala can be separated into two groups named non-cage-breaking transitions and cage-breaking transitions. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1184 | Transverse Collective Modes of Supercooled Liquids Obtained from Stress and Current Correlators | Fullmer, Alexander; Eapen, Jacob | In this work, we employ atomistic simulations on model glass forming liquids to investigate the shear stress correlations and the attendant relaxation behavior. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1185 | Understanding the boson peak in glasses and glassy polymers | Zaccone, Alessio | We will show, using numerical simulations on polymer systems and metallic glasses, and theoretical arguments, that the boson peak is instead strongly temperature-dependent provided that one correctly accounts for the role of temperature and instantaneous normal modes in molecular simulations of glasses. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1186 | Characterizing the structure of the disordered micellar regime of asymmetric diblock copolymers using simulations | Chawla, Anshul; Bates, Frank; Dorfman, Kevin; Morse, David | In this work, we perform molecular dynamics simulations of a coarse-grained model to study the disordered micellar state of asymmetric diblock copolymers with a minority block volume fraction of 0.125. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1187 | A method for the accurate determination of basins of attraction of jammed packings | Suryadevara, Praharsh; Martiniani, Stefano | We use this new scheme to produce accurate projections of basins of attraction of Hertzian particles in 2 dimensions. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1188 | The effect of different cooling rates on two-level system distributions | Mishkin, Alec; Jiang, Jun; Zhang, Rui; Prasai, Kiran; Bassiri, Riccardo; Fejer, Martin; Cheng, Hai-Ping | In this talk, I will present results from atomic simulations aimed to understand this observation. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1189 | Dynamical caging and activation in random Lorentz gas model | Biroli, Giulio; Charbonneau, Patrick; Felona, Giampaolo; Hu, Yi; Zamponi, Francesco | Mean-field theory predicts that a dynamical (or mode-coupling) transition leads to particle caging and hence glass formation. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1190 | Ab initio study of density-dependent structure of amorphous strontium titanate (a-SrTiO3) | Bhattarai, Bishal; Zhuravlev, Ivan; Medvedeva, Julia | In this talk, we present a thorough ab initio-based study of a-STO explaining the existing discrepancy in the Ti coordination while validating both experiments. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1191 | First Principles Model of Amorphous ALD Deposited Al2O3 | Harper, Angela; Morris, Andrew | Through the use of ab initio molecular dynamics (AIMD) we develop a model for a-Al 2O 3 which is verified experimentally by both X-ray Absorption Spectroscopy (XAS) and solid-state Nuclear Magnetic Resonance (NMR). | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1192 | Calculated Raman Spectra for LIGO’s Coating Amorphous Oxides | Zhang, Rui; Jiang, Jun; Mishkin, Alec; Yazback, Maher; Prasai, Kiran; Bassiri, Riccardo; Fejer, Martin; Cheng, Hai-Ping | We calculate Raman spectra from a density functional approach for several amorphous oxides that are candidate optical coating materials for gravitational wave detection interferometers. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1193 | Hydrogen doping is wide-bandgap amorphous In-Ga-O semiconductors | Medvedeva, Julia; Bhattarai, Bishal | Hydrogen doping is wide-bandgap amorphous In-Ga-O semiconductors | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1194 | The connection between the density of Two-level systems and density of Quasi-localised modes in glasses | JI, WENCHENG | In this work, I theoretically build up the relationship between $n_0$ and the density of QLMs based on the soft-potential model. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1195 | Multiscale Modeling of Plasticity in Amorphous Solids: Machine Learning Constitutive Response | Falk, Michael; Alix-Williams, Darius; Hinkle, Adam; Giovanis, Dimitrios; Kontolati, Katiana; Rycroft, Christopher; Shields, Michael | We aim to develop multiscale models of plastic flow and failure processes in amorphous solids, materials that exhibit a complete lack of crystalline order. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1196 | Using Machine Learning Approaches to Predict Atomic-Scale Glass Failure in Environmental Conditions | Lloyd, Victoria; Lu, Sarah; Peña, Jorge; Song, Ray; Wang, Cora; Hardin, Thomas; Percus, Allon; Wilson, Mark | This project aims to use a recurrent neural network with the long-short term memory mechanism to learn the dynamic processes behind fracture nucleation and predict likely locations of fracture nuclei. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1197 | Collective and finite-size effects on local yield distributions in mesoscopic models of amorphous plasticity | Korchinski, Daniel; Ruscher, Céline; Rottler, Joerg | We connect these regimes to finite-size effects originating in the mechanical noise and the drift velocity. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1198 | Characterizing the mechanical response of metallic glasses using spring network models | Nawano, Aya; Schroers, Jan; Shattuck, Mark; O’Hern, Corey | To analyze and interpret this data, we developed a spring network model, where springs can break and reform based on atomic rearrangements. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1199 | Modeling shear band formation in amorphous solids using a structuro-elasto-plasticity (StEP) model | Xiao, Hongyi; Zhang, Ge; Ivancic, Robert; Yang, Entao; Riggleman, Robert; Liu, Andrea; Durian, Douglas | In this study, a newly developed structuro-elasto-plasticity (StEP) model is used to capture the essential physics for brittle response. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1200 | Anderson transition in three-dimensional systems with non-Hermitian disorder | Huang, Yi; Shklovskii, Boris | We study the Anderson transition for three-dimensional (3D) N×N×N tightly bound cubic lattices where both real and imaginary parts of on-site energies are independent random variables distributed uniformly between -W/2 and W/2. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1201 | Comparison of computational methods for predicting plastic activity in amorphous materials | Richard, David; Ozawa, Misaki; Patinet, Sylvain; Stanifer, Ethan; Shang, Baoshuang; Ridout, Sean; Xu, Bin; Zhang, Ge; Morse, Peter; BARRAT, Jean-Louis; Berthier, Ludovic; Falk, Michael; Guan, Pengfei; Liu, Andrea; Martens, Kirsten; Sastry, Srikanth; Vandembroucq, Damien; lerner, edan; Manning, M Lisa | In this study, we investigate plasticity in a model glass former driven via Athermal Quasistatic Shear. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1202 | The encoding of rejuvenation and memory effects in hierarchical energy landscapes | Rahman, Mahajabin; Boettcher, Stefan | We introduce a toy model, the cluster model, developed based on the idea that aging is governed by record dynamics (RD)[1] in which rare events of record size allow a system to overcome energetic or entropic barriers, before reconfiguring into the next metastable state. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1203 | Structuro-elasto-plasticity (StEP) model for plasticity in disordered solids | Zhang, Ge; Xiao, Hongyi; Ivancic, Robert; Yang, Entao; Riggleman, Robert; Durian, Douglas; Liu, Andrea | A phenomenological model capable of capturing and predicting these behaviors from microscopic properties and interactions has long been sought. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1204 | Critical behaviors of Anderson transitions driven by non-Hermitian disorders | Luo, Xunlong; Ohtsuki, Tomi; Shindou, Ryuichi | Here, we report the universal critical behaviors of Anderson transitions driven by non-Hermitian disorders in three-dimensional (3D) Anderson model [2] and 3D U(1) model, that belong to 3D class AI† and 3D class A in the 38 classes respectively. | Session 75: Understanding Glasses and Disordered Matter Through Computational Models |
| 1205 | From dewetting to adhesion rupture – moving lines in dissipative, heterogeneous systems | Barthel, Etienne | 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 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1206 | Modeling Elastocapillary Adhesion of Compliant Gel Microspheres | Giso, Mathew; Lyons, Edgar; Headley, Joseph; Kuwaye, Emily; Jensen, Katharine; Atherton, Tim | To better understand this system, we have built on previous contact and capillary models to develop a formulation which includes elasticity, adhesion, and surface tension. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1207 | Elastocapillary Adhesion of Compliant Gel Microspheres | Headley, Joseph; Lyons, Edgar; Giso, Mathew; Kuwaye, Emily; Atherton, Tim; Jensen, Katharine | In this work, we investigate the adhesion between polydimethylsiloxane (PDMS) gel microspheres and rigid glass substrates. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1208 | Dynamic Measurements of Adhesive Contact with a Soft Gel | Patino, Nicholas; Kim, Hyeongjin; Duncan, Aidan; Jensen, Katharine | We use interference, brightfield, and confocal microscopy, respectively, to directly measure the 3D, time-dependent deformation of the gel surface from high-speed sub-micrometer deformations at the initiation of contact to longer-time structural equilibration on the scale of tens of micrometers. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1209 | Viscoelastic Patch De-adhesion from Wrinkling Surfaces as a Model of Realistic Thrombus Behavior | Nguyen, Nhung; Velankar, Sachin; Tzeng, Edith; Cerda, Enrique; Pocivavsek, Luka | Finite element and analytical models based on energy minimization are developed to undertake a parametric study with varying relaxation properties, adhesion energies, and loading rates to determine their correlations with critical delamination amplitudes. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1210 | Viscous peeling of a graphene sheet | Agrawal, Adyant; Gravelle, Simon; Kamal, Catherine; Botto, Lorenzo | To get insights into the process of liquid-phase exfoliation of graphite into graphene, we study numerically and theoretically the dynamics of a peeling front in a system of two adhered carbon nanosheets immersed in water. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1211 | Optical Characterization of Underwater Contact Mechanics | Sun, Mengyue; Kumar, Nityanshu; Dhinojwala, Ali; King, Hunter | Here, we present an FTIR-based imaging technique to spatially resolve and quantify the thickness of puddles formed between two solids in contact underwater. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1212 | Interfacial Interactions of Bioinspired Underwater Adhesives | Narayanan, Amal; Kaur, Sukhmanjot; Dhinojwala, Ali; Joy, Abraham | The presentation will introduce the need for underwater adhesives and our synthetic strategies to overcome the challenges in underwater adhesion. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1213 | "Detachment of an inclined micro-pillar from a dissimilar substrate" | KUMAR, NITISH; Khaderi, Syed Nizamuddin | The physical mechanisms that lead to this behavior have not been quantitively detailed yet, and this is the objective of our work. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1214 | Quantifying failure in geometrically confined adhesives by pressure-induced cavitation | Wahdat, Hares; Elzière, Paul; Srinivasan, Siddarth; Chan, Nicky; Crosby, Alfred | We combine experiments with finite element analysis to develop models relating the pressure response in acrylic adhesives and silicone elastomers to their quanitative bulk and interfacial properties, including the elastic modulus and the critical strain energy release rate. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1215 | Influence of wetting and adhesion on dynamic drying of a hydrogel disk | Louf, Jean-Francois; Browne, Christopher; Bhattacharjee, Tapomoy; Datta, Sujit | Here, we investigate how different boundary conditions can lead to different compacting patterns of the skeletal polymer network and subsequent different drying dynamics over time. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1216 | Elastocapillarity-induced adhesion switching in nanochannels | Ronceray, Nathan; Spina, Massimo; Chou, Vanessa Hui Yin; Garaj, Slaven | In this work, we took full advantage of the atomic smoothness, mechanical strength and flexibility of 2D multi-layered van der Waals materials to design switchable nanocontainers/nanochannels by reversibly controlling the interfacial adhesion through capillarity. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1217 | 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 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1218 | Do soft solids have strain-dependent surface tension? | Bain, Nicolas; Style, Robert; Dufresne, Eric | Here, we describe new experiments investigating possible strain-dependence of the surface tension of a soft solid, in the absence of potentially confounding geometric singularities. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1219 | Contact drawing of core-shell polymer fibers using an aqueous two-phase system | PALIT, SWOMITRA; Frampton, John; Kreplak, Laurent | Our study explores the contact drawing technique and a special class of water-in-water mixtures known as aqueous two-phase systems (ATPSs) to produce core-shell fibers. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1220 | Multiple drops interacting on swelling fibers | Van de Velde, Pierre; Duprat, Camille; Protière, Suzie | In this talk, I will show how the Plateau-Rayleigh instability can be affected by the swelling of the fiber. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1221 | Fluid separation and network deformation in wetting of soft and swollen elastomers | Cai, Zhuoyun; Skabeev, Artem; Morozova, Svetlana; Pham, Jonathan | We use confocal microscopy to visualize the crosslinked polymer and solvent separately at the wetting ridge. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1222 | Contact Angle Hysteresis from a thin film suspended on a liquid surface | Zhou, Nuoya; Kumar, Deepak; Davidovitch, Benjamin; Menon, Narayanan | We introduce a new probe of contact angle hysteresis in a one-dimensional geometry, similar to a Wilhemy plate. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1223 | Unraveling stability of a floating liquid marble and its collapse patterns | Apoorva, Sneha Ravi; Dalvi, Sameer | Our aim was to analyze collapse dynamics of floating LMs, stability and resulting collapse patterns. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1224 | Curvature-dependent Contact Angles | Ma, Chen; Chen, Chao; Lv, Cunjing; Zheng, Quanshui | This work presents for the first time a molecular perspective of curvature effect on the contact angles. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1225 | Interfacial tension and wettability of water solution on hydrophilic and hydrophobic surfaces | Shen, Meng | Here, using atomistic and coarse-grained molecular dynamics simulations, we study the interfacial tension and wettability of water containing amphiphilic molecules, charged surfactants and active surfactants against hydrophilic and hydrophobic surfaces. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1226 | Discontinuous curvature in a thin-film profile near a three-phase contact line | Kumar, Deepak; Menon, Narayanan; Davidovitch, Benjamin | In this work, we address the nature of such a singular behavior when the solid phase is very stiff but also highly bendable. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1227 | Non-Sticking Polymeric Surfaces: Dynamics of Nano Structured Fluorinated Polymeric Thin Films | Perahia, Dvora; Senanayake, Manjula; Sinha, Sunil | Here we report Xray Photon Corelation Spectroscopy (XPCS) study of the interfacial dynamics of thin liquid films of semi-fluorinated polymer melts that consist of alternating fluorinated and protonated segments. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1228 | Anisotropic wetting on simple, flat surfaces | Smith-Mannschott, Katrina; Xu, Qin; Bain, Nicolas; Heyden, Stefanie; Dufresne, Eric; Style, Robert | We show that, surprisingly, even soft, flat surfaces exhibit anisotropic wetting – both in statics and dynamics. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1229 | A Computational Mesoscale Study of the Adhesion of Nanocarriers to Endothelial Cells | Akbari, Saeed; Khani, Shaghayegh; Maia, Joao | Herein, we present a computational analysis of nanocarrier adhesion to and absorption by endothelial cells through Dissipative Particle Dynamics simulations. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1230 | Surface textures suppress visco-elastic braking on soft substrates | Coux, Martin; Kolinski, John | We show that the superhydrophobic Cassie state, where a droplet is supported atop air-immersed textures, is preserved on soft textured substrates. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |
| 1231 | Wetting Driven Globule-to-Brush Transition of Polymer-grafted Surfaces | Etha, Sai; Desai, Parth Rakesh; Sachar, Harnoor; Das, Siddhartha | We employ Molecular Dynamics (MD) simulations to probe the spreading and imbibition of a liquid drop on a surface grafted by polymer molecules and observe their transition from an initially collapsed globule-like state, to a brush-like state upon wetting. | Session 76: Wetting and Adhesion of Soft Materials: Dynamics and Instability |