Highlights of Energy Research and Applications (GERA) 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 Energy Research and Applications (GERA).
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TABLE : Energy Research and Applications (GERA)
| Title | Authors | Highlight | Session | |
|---|---|---|---|---|
| 1 | 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 1: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 2 | 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 1: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 3 | 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 1: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 4 | 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 1: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 5 | 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 1: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 6 | 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 1: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 7 | 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 1: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 8 | 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 1: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 9 | 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 1: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 10 | 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 1: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 11 | 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 1: Dynamics of Polymers and Electrolytes in Bulk and in Confinement |
| 12 | Nickel Cobalt Manganese (NMC) Cathode with Nanoparticles Additive | Alqahtani, Yahya | In this research, two approaches are used to overcome these two obstacles; (1) adding nanoparticles to NMC cathode material and (2) increasing the ratio of the binder, Polyvinylidene fluoride (PVDF). | Session 2: Energy Research — Energy Storage |
| 13 | First Principle Studies on the Cycling Mechanism of MnO2 Modified with Bi, Cu, and Mg in Rechargeable Zn/MnO2 Batteries. | Ale Magar, Birendra; Paudel, Nirajan; Lambert, Timothy; Vasiliev, Igor | To investigate the influence of chemical additives on the rechargeability and cyclability of MnO 2 electrodes, we calculated the geometries and formation enthalpies for a wide variety of crystal structures of MnO 2 modified with Bi, Cu, and Mg using ab initio computational methods based on density functional theory. | Session 2: Energy Research — Energy Storage |
| 14 | Phase Transformations of the MnO2 Cathode Material in Rechargeable Zn/MnO2 Batteries: An Ab Initio Study | Vasiliev, Igor; Ale Magar, Birendra; Paudel, Nirajan; Lambert, Timothy | The developed computational model is applied to predict the redox reaction pathways in MnO 2 electrodes and to evaluate the influence Bi, Cu, and Mg additives on the electrochemical properties of MnO 2. | Session 2: Energy Research — Energy Storage |
| 15 | Properties of V2O5 polymorphs from first principles | Kasthurirengan, Sakthi; Peelaers, Hartwin | We provide such understanding by employing density functional theory (DFT) calculations based on hybrid functionals. | Session 2: Energy Research — Energy Storage |
| 16 | Accurate intercalation voltages for Li-ion cathodes from Hubbard-extended DFT | Aquilante, Francesco; Timrov, Iurii; Marzari, Nicola | Accurate intercalation voltages for Li-ion cathodes from Hubbard-extended DFT | Session 2: Energy Research — Energy Storage |
| 17 | Thermodynamics, kinetics and doping effects of Li intercalation in two-dimensional heterostructures for energy storage devices | Kumar, Aakash; Qiu, Diana | Here, we use ab initio density functional theory (DFT) and GW calculations to provide atomistic insights into the thermodynamics, kinetics and doping effects of Li intercalation in bulk and monolayer TMDs encapsulated in hexagonal boron nitride ( hBN). | Session 2: Energy Research — Energy Storage |
| 18 | Experimental and theoretical advances of high-efficiency RIXS for energy storage materials | Yang, Wanli; Devereaux, Thomas | Our results show that many of our fundamental understandings of TM oxide based electrode are questionable, and a new model on how to understand the novel states in oxide electrodes under high potential will be proposed. | Session 2: Energy Research — Energy Storage |
| 19 | Li3BO3 and Li3BN2: Computational study of structural and electrolyte properties of pure and doped crystals | Li, Yan; Hood, Zachary; Holzwarth, Natalie | Structural and electrolyte properties of crystalline Li 3BO 3 and Li 3BN 2 were investigated using first-principles modeling techniques. | Session 2: Energy Research — Energy Storage |
| 20 | LiFePO4 battery cathodes with combined polyaniline/carbon nanober additive. | Doumbia, Mohamed | LiFePO4 battery cathodes with combined polyaniline/carbon nanober additive. | Session 2: Energy Research — Energy Storage |
| 21 | Influence of Surfaces on the Electrochemical Properties of MnO2 in Rechargeable Zn/MnO2 Batteries | Paudel, Nirajan; Ale Magar, Birendra; Lambert, Timothy; Vasiliev, Igor | We apply ab initio density functional computational methods to study the mechanism of insertion of hydrogen ions into the structures of β-, R-, and γ-MnO 2 polymorphs. | Session 2: Energy Research — Energy Storage |
| 22 | Computational modelling studies on discharge of nanoporous LiMn2O4 | Ngoepe, Phuti; Ledwaba, Raesibe | Computational modelling studies on discharge of nanoporous LiMn2O4 | Session 2: Energy Research — Energy Storage |
| 23 | Modeling first stages of solid-electrolyte interphase (SEI) in LiPF6/EC electrolytes using molecular dynamics simulations | Alzate-Vargas, Lorena; Allu, Srikanth; Fattebert, Jean-Luc | We propose a classical molecular dynamics simulation protocol for predicting the first stages of the SEI using an accelerated reaction method involving the decomposition of EC and LiPF 6 molecules in the electrolyte. | Session 2: Energy Research — Energy Storage |
| 24 | Optimizing Ionic Transport in Polymer (PEO) – Garnet (LLZO) Composite Solid-State Electrolytes | Verduzco, Juan; Villa, Andres; Strachan, Alejandro; Youngblood, Jeffrey; Marinero, Ernesto | This work investigates ionic transport in CPEs comprising Li 6La 3ZrBiO 12 (Bi-LLZO) and Li 6.25La 3Zr 1.25Bi 0.75O 12 (0.75Bi-LLZO) mesoparticles as fillers embedded in PEO: LiTFSI matrixes. | Session 2: Energy Research — Energy Storage |
| 25 | Effect of Li-ion concentration on ionic conductivity of polyethylene oxide-cubic-Li7La3Zr2O12 hybrid composite solid polymer electrolyte films | Bashiri, Parisa; Talakonda, Prasada Rao; Nazri, G. A.; Naik, Ratna; Naik, Vaman | We have investigated the effect of Li-ion concentration on ionic conductivity of polyethylene oxide-LiClO 4 (PEO-LiClO 4) films as well as 50 wt% cubic-Li 7La 3Zr 2O 12 (LLZO) filled PEO-LiClO 4 hybrid composite solid polymer electrolyte (CSPE) films with EO:Li ratio of 15, 12 and 10. | Session 2: Energy Research — Energy Storage |
| 26 | Understanding ionic diffusivity in (meta)stable (un)doped solid state electrolyte from first principles: A case study of LISICON (Li4SiO4) | Gill, Deepika; Bhattacharya, Saswata | Here, we have studied ionic diffusion and concurrence of dopants/defects on ion transport properties by taking LISICON (Li 4SiO 4) as a test case. | Session 2: Energy Research — Energy Storage |
| 27 | A first-principles Quantum Monte Carlo study of Li-air battery cathode materials | Chaney, Gracie; Saritas, Kayahan; Ataca, Can | In this study, we have used Quantum Monte Carlo (QMC), an approach to solving the many-body Schrödinger equation that is near chemical accuracy and less dependent on accurate DFT orbitals than GW. | Session 3: Energy Research — Energy Storage II / Electronics |
| 28 | Importance of Equilibration Method and Sampling for Ab Initio Molecular Dynamics Simulations of Solvent – Lithium Salt Systems in Lithium-Oxygen Batteries | Crabb, Emily; France-Lanord, Arthur; Leverick, Graham; Stephens, Ryan; Shao-Horn, Yang; Grossman, Jeffrey | We thus compared two equilibration methods for AIMD simulations of systems of common solvents and salts found in lithium-oxygen batteries: (1) using an AIMD temperature ramp and (2) using a classical MD simulation followed by a short AIMD simulation all at 300 K. I will discuss how the differences between our simulation results and experimental results for properties such as coordination number illustrate the importance of both equilibration method and independent sampling for extracting experimentally relevant quantities from AIMD simulations. | Session 3: Energy Research — Energy Storage II / Electronics |
| 29 | Combining molecular simulations with artificial neural networks to determine the electrochemical properties of solvated species | Reeves, Kyle; Salanne, Mathieu | In this work, we propose an approach using an ANN trained to DFT calculations following classical molecular dynamics simulations to predict the so-called vertical energy gap, which can be used to quantify electrochemical properties. | Session 3: Energy Research — Energy Storage II / Electronics |
| 30 | NMR Relaxometry and Diffusometry Analysis of Dynamics in Ionic Liquids and Ionogels for Use in Lithium-Ion Batteries | Fraenza, Carla; Jayakody, Nishani; Greenbaum, Steven; Ashby, David; Dunn, Bruce | NMR Relaxometry and Diffusometry Analysis of Dynamics in Ionic Liquids and Ionogels for Use in Lithium-Ion Batteries | Session 3: Energy Research — Energy Storage II / Electronics |
| 31 | Small-angle Neutron Scattering Study of Electrosorption of Ions in Nanopores of a Conductive Metal-Organic Framework | He, Lilin; Yang, Luming; Dinca, Mircea; Zhang, Rui; Li, Jianlin | Here we present a small-angle neutron scattering (SANS) characterization of ion electrosorption in a conductive Metal-Organic Framework (MOF) electrode by taking advantage of neutron’s sensitivity on light elements and isotopes. | Session 3: Energy Research — Energy Storage II / Electronics |
| 32 | Defect nucleation and their effect on ion spatial distribution in operando sodium ion batteries | Gorobtsov, Oleg; Hirsh, Hayley; Sheyfer, Dina; Zhang, Minghao; Weinstock, Daniel; Bouck, Ryan; Cha, Wonsuk; Harder, Ross; Meng, Shirley; Singer, Andrej | We extended operando Bragg coherent diffractive imaging to observe in 3D structural changes within nanoparticles of sodium ion battery cathode. | Session 3: Energy Research — Energy Storage II / Electronics |
| 33 | Modelling Morphology and Interfaces in Solution-processed Composites For Electrostatic Energy Storage | Coates, Nelson; Parry, Elizabeth; Heiden, Sophie; Aldura, Khouloud; Harrington, Brynn | In this talk, we will present models combining the morphological data from spinodally decomposed composites and polymer-nanoparticle interfaces with electronic properties of the components and heterojunctions to evaluate the fitness of solution-processed composites to improve electrostatic capacitive energy storage. | Session 3: Energy Research — Energy Storage II / Electronics |
| 34 | A Computational Search for Ultra-Wide Band Gap Semiconductors for High-power and High-temperature Electronics | McDonald, Emily; Gorai, Prashun; Zakutayev, Andriy; Stevanovic, Vladan | Using density function theory (DFT), we conduct a high-throughput computational search of >1,500 oxides, nitrides, sulfides, carbides, silicides, and borides. | Session 3: Energy Research — Energy Storage II / Electronics |
| 35 | Electric Field Effect on Thermal Conductivity in Wurtzite GaN | Quan, Yujie; Yue, Shengying; Yang, Runqing; Liao, Bolin | In this work, we apply first-principles method to investigate phonon properties of wurtzite GaN in the presence of a near breakdown electric field along different directions. | Session 3: Energy Research — Energy Storage II / Electronics |
| 36 | Photoluminescence investigation of epitaxial ZnGeN2/GaN Quantum Wells | Miller, Moira; Tellekamp, Marshall; Diercks, David; Cordell, Jacob; Dippo, Patricia; Toberer, Eric; Lany, Stephan; Tamboli, Adele | Photoluminescence investigation of epitaxial ZnGeN2/GaN Quantum Wells | Session 3: Energy Research — Energy Storage II / Electronics |
| 37 | Carrier Lifetime and Mobility in GaAsNBi Alloys | Arnold, Brennan; Heyman, James; Chen, Andra; Mitchell, Jared; Goldman, Rachel | We report measurements of the photoconductivity lifetime and photocarrier mobility in a series of GaAs 1-x-yN xBi y samples grown on GaAs by MBE. | Session 3: Energy Research — Energy Storage II / Electronics |
| 38 | Quasiparticle Excitations and Band Structures in Organized Donor-Acceptor Copolymers | Weng, Guorong; Vlcek, Vojtech | I will present our recent study of the quasiparticle excitations and band structures in organized donor-acceptor copolymers. | Session 3: Energy Research — Energy Storage II / Electronics |
| 39 | Polymer-water interaction’s importance in the redox kinetics and mechanism of TEMPO-substituted radical polymers | Ma, Ting | In this talk, the relationship between the structure and performance of a series of non-conjugated TEMPO-substituted radical polymers are elucidated in a water-based electrolyte containing organic salt. | Session 3: Energy Research — Energy Storage II / Electronics |
| 40 | Effects of the Physical Properties of Ionic Liquids on Lithium Dendrite Growth | Gao, Tong; Nakamura, Issei | We develop a lattice Monte Carlo simulation based on the diffusion-limited aggregation model that accounts for the effect of the physical properties of ionic liquids on lithium dendrite growth. | Session 3: Energy Research — Energy Storage II / Electronics |
| 41 | Mechanism of Reversible Field-Driven Switching in Ultra-High-Polarization Al1-xScxN | Krishnamoorthy, Aravind; Tiwari, Subodh; Nakano, Aiichiro; Kalia, Rajiv; Vashishta, Priya | Here, we use ab initio quantum molecular dynamics (QMD) simulations to quantify inhomogeneity of Sc distribution, phase segregation as a function of Sc doping and understand the fundamental physics of electronic structure and covalent bonding and the nature of the potential energy surface in these alloys that simultaneously possess deep potential wells required for large polarizations (>75 μC/cm 2), while retaining moderate coercive fields (< 4 MV/m). | Session 3: Energy Research — Energy Storage II / Electronics |
| 42 | Assessment of Grain Boundary Compositional Effects in Concentrated Ceramic Oxides | Boland, Tara; Rez, Peter; crozier@asu.edu, Peter; Singh, Arunima | Our work investigates the impact that concentrated solutes, located at the grain boundary, play in modulating the grain boundary properties. | Session 4: Energy Research — General |
| 43 | Mössbauer Analysis of S-Doped Nickel Nitroprusside for Oxygen Evolution Reaction | Escolastico, Jacqueline; Girard, Nathan; Antolini, Cali; Smith, Melissa; Young, Benjamin; Hayes, Dugan | We present Mössbauer spectra of the undoped nickel nitroprusside sample and samples with increasing S doping in pursuit of understanding the mechanism responsible for the increased performance of the S-doped samples in OER. | Session 4: Energy Research — General |
| 44 | Theoretical Study of MoS2 Defects and Dopants for Hydrogen Evolution Reaction | Minotaki, Maria; Kopidakis, Georgios | Theoretical Study of MoS2 Defects and Dopants for Hydrogen Evolution Reaction | Session 4: Energy Research — General |
| 45 | Quasi-elastic Neutron Scattering Measurement of Linker and Adsorbed Hydrogen Motion in a Graphene Oxide Framework | Connolly, Matthew; Buck, Zachary; Schaeperkoetter, Joseph; Gillespie, Andrew; Taub, Haskell; Kaiser, Helmut | We present Quasi-Elastic Neutron Scattering (QENS) spectra from the GOF linker molecules. | Session 4: Energy Research — General |
| 46 | Designing of magnetic Mab phases for energy applications | Shen, Chen; Gao, Qiang; Fortunato, Nuno; Singh, Harish; Opahle, Ingo; Gutfleisch, Oliver; Zhang, Hongbin | Based on high-throughput density functional theory calculations, we performed screening for stable magnetic MAB compounds and predicted potential strong magnets for permanent magnet and magnetocaloric applications. | Session 4: Energy Research — General |
| 47 | Evaluation by mechatronic modeling of a piezoelectric harvesting system | TOUAIRI, Souad; MABROUKI, Mustapha | The proposed model of conversion has been continuously developed in the meantime and frequency domains. | Session 4: Energy Research — General |
| 48 | Emergent energy conversion effects arising from symmetry engineering | Yang, Mingmin; Luo, Zheng-Dong; Alexe, Marin | Emergent energy conversion effects arising from symmetry engineering | Session 4: Energy Research — General |
| 49 | Current Status and Perspective of Hydrogen/Methane Storage In Metal-Organic Frameworks (MOFs) | Yildirim, Taner | We particularly report the simulation-motivated synthesis of ultra porous MOFs based on metal trinuclear clusters, namely, NU-1501-M (M = Al or Fe), which yielded impressive gravimetric and volumetric storage performances for hydrogen and methane: NU-1501-Al surpasses the gravimetric methane storage DOE target and has a deliverable capacity of 14% by weight for hydrogen. | Session 4: Energy Research — General |
| 50 | Structure of a single palladium nanoparticle and its dynamics during the hydride phase transformation | Suzana, Ana; Wu, Longlong; Assefa, Tadesse; Williams, Benjamin; Harder, Ross; Cha, Wonsuk; Kuo, Chun-Hong; Tsung, Chia-Kuang; Robinson, Ian | Here, we use Bragg coherent diffraction imaging to map the strain associated with defects in three dimensions before and during the hydride phase transformation of an individual octahedral palladium nanoparticle, synthesized by using the seed-mediated approach. | Session 4: Energy Research — General |
| 51 | Optimized fabrication of hybrid hBN/SiN nanoporous membranes for osmotic power generation | Yazda, Khadija; Capaldi, Xavier; Zhang, Yuning; Grutter, Peter; Reisner, Walter | Here, leveraging our breakthrough tip-controlled local breakdown (TCLB) pore fabrication approach, we demonstrate high osmotic power density comparable to the density obtained with atomically thin 2D materials, yet with a scalable hybrid hBN/SiN membrane. | Session 4: Energy Research — General |
| 52 | Thermodynamic factors determining the oxygen vacancy formation energies of oxide perovskites | Wexler, Robert; Gopalakrishnan, Sai Gautam; Stechel, Ellen; Carter, Emily | Here, we introduce a linear model, based entirely on local thermodynamic features, that is efficient and accurate for a diverse set of ABO 3 perovskites containing insulators and metals, six lattice systems, five A-site cations including the redox-active Ce, and the seven 3d transition metals from Ti to Co. | Session 4: Energy Research — General |
| 53 | Transition metal dichalcogenide nanostructures as catalysts for chemical reactions in clean energy production | Davelou, Daphne; Mathioudakis, Christos; Remediakis, Ioannis; Kopidakis, Georgios | We present DFT calculations for the stability and electronic structure of monolayer and quasi-1D MX 2 (M=Mo, W and X=S, Se), with several concentrations of adsorbed H, O and OH and compare our results with pristine systems. | Session 4: Energy Research — General |
| 54 | Pelletized Zeolite Templated Carbons for Methane Adsorption | Quine, Cullen; Ahn, Channing; Fultz, Brent; Stadie, Nicholas | Our work focuses on improving volumetric methane storage via adsorption as an alternative to conventional compressed gas systems. | Session 4: Energy Research — General |
| 55 | High performance of hydrogen evolution reaction in AgTe | Kim, Heeju; Kim, Gunn | Based on density functional theory, we investigated the hydrogen evolution reaction (HER) of AgTe. | Session 4: Energy Research — General |
| 56 | Atomic-scale Modeling and Simulations of the Combustion Performance of Aluminum Nanoparticles enhanced by Hydrocarbon Coatings | Hong, Sungwook; Esparza, Roxanne | Here we perform reactive molecular dynamics (RMD) simulations to investigate effects of hydrocarbon coating on the combustion performance of the ANPs. | Session 4: Energy Research — General |
| 57 | Electronic Coupling between the Organic and Inorganic Sub-Lattices of a Hybrid Organic-Inorganic Perovskite Single Crystal | Man, Gabriel; Sterling, Cody; Kamal, Chinnathambi; Simonov, Konstantin; Svanström, Sebastian; Acharya, Joydev; Johansson, Fredrik; Giangrisostomi, Erika; Ovsyannikov, Ruslan; Huthwelker, Thomas; Butorin, Sergei; Nayak, Pabitra; Odelius, Michael; Rensmo, Håkan | We circumvent experimental limitations through measurements on well-defined single crystal surfaces and find evidence for electronic coupling between the organic and inorganic sub-lattices of the prototypical hybrid perovskite, which is contrary to the notion based on previous studies that the organic cation is electronically inert. | Session 5: Energy Research — Perovskite halides |
| 58 | Charge Carrier Dynamics in Two-Dimensional Hybrid Perovskites: Impact of Spacer Cations | Ghosh, Dibyajyoti; Neukirch, Amanda J; Tretiak, Sergei | Here, by combining nonadiabatic molecular dynamics with time-domain density functional theory methods at room temperature, we study the dominant non-radiative carrier recombination and dephasing processes in monolayered lead halide perovskites. | Session 5: Energy Research — Perovskite halides |
| 59 | Charge Carrier Dynamics in Bulk and 2D Perovskites Semiconductors | Sourabh, Shashi | Charge Carrier Dynamics in Bulk and 2D Perovskites Semiconductors | Session 5: Energy Research — Perovskite halides |
| 60 | Electronic stopping power in perovskites for space applications | Martinez Duque, Rosty; Borunda, Mario | We calculate electronic stopping power in triple-cation perovskites (formamidinium, methylammonium, and cesium). | Session 5: Energy Research — Perovskite halides |
| 61 | Mapping Rb-Perovskite Photovoltaics: Photovoltage and Photocurrent at the Nanoscale | Lahoti, Richa; Howard, John; Mahmud, Md; White, Thomas; Leite, Marina | We establish that quad-cation perovskite film shows half the photoinactivity seen in dual-cation perovskite. | Session 5: Energy Research — Perovskite halides |
| 62 | Facet Modulation In Perovskite Nanocrystals | Mondal, Debayan; Mahadevan, Priya | We will present our recent theoretical studies which examine the stability of different facets and show how a modulation is possible. | Session 5: Energy Research — Perovskite halides |
| 63 | Understanding the role of Sn substitution and Pb-Vc in enhancing the optical properties and solar cell efficiency of CH(NH2)2Pb1−X−YSnXVcYBr3 | Jain, Manjari; Bhattacharya, Saswata | We address here the role of Sn substitution and Pb vacancy (Pb-Vc) in regulating stability using state-of-the-art hybrid density functional theory. | Session 5: Energy Research — Perovskite halides |
| 64 | Influence of Lead Thiocyanate on the Optical Properties and Stability of All-Inorganic Lead Halide Perovskite Nanocrystals for Lighting Applications | Thapa, Saroj; Adhikari, Gopi; Zhu, Hongyang; Zhu, Peifen | In this study, we reported that the addition of lead thiocyanate [Pb(SCN) 2] during the synthesis of CsPbX 3 NCs helps to improve the stability and optical properties of the resulting NCs. | Session 5: Energy Research — Perovskite halides |
| 65 | Understanding nucleation and growth kinetics of hybrid perovskite microstructures using ultrafast spectroscopy. | Dhami, Bibek; Tripathi, Ravi; Hoxie, David; Tiwari, Uddhab; Appavoo, Kannatassen | Here, by spatially controlling the growth conditions of solution-processed hybrid perovskite using a thermal gradient technique, we fabricate hybrid perovskite that progressively changes from microstructures to large-grain thin films on the same substrate. | Session 5: Energy Research — Perovskite halides |
| 66 | Comparison of deposition techniques for hybrid perovskite solar cells | Sahin Tiras, Kevser; Wohlgenannt, Markus; Toor, Fatima | We examined three different fabrication techniques; single-step solution, two-step solution and solution-assisted vapor deposition to fabricate perovskite films and solar cells. | Session 5: Energy Research — Perovskite halides |
| 67 | Effects of Anti-solvent Wash on Solvent Engineered Methylammonium Lead Bromide Perovskites for Light-emitting Diode Applications | Enlow, Emily; Hellier, Kaitlin; Williams, Carey; Sfadia, Roy; Carter, Sue | To further this understanding, this work compares the effects of different anti-solvents when creating solvent engineered MAPbBr 3 films with a focus on LED applications. | Session 5: Energy Research — Perovskite halides |
| 68 | Capturing excitonic effects in lead iodide perovskites from many-body perturbation theory | Basera, Pooja; Bhattacharya, Saswata | Here, we employ an integrated approach with several state-of-the-art first-principles based methodologies viz. hybrid Density Functional Theory combined with spin-orbit coupling, many-body perturbation theory, model-BSE (mBSE), Wannier-Mott and Density Functional Perturbation Theory to address these properties by taking a prototypical model system viz. | Session 5: Energy Research — Perovskite halides |
| 69 | Phonon screening of electron-hole interactions in lead-halide perovskite semiconductors and beyond | Filip, Marina; Haber, Jonah; Neaton, Jeffrey | In this talk, I will present our recent ab initio generalization of the BSE to include the contribution of phonon screening effects to the electron-hole interaction [2]. | Session 5: Energy Research — Perovskite halides |
| 70 | Fundamental limits of photovoltaic conversion efficiency | Sergeev, Andrei; Sablon, Kimberly | We propose and investigate a PV converter based on a single sell with time-asymmetric photon recycling. | Session 6: Energy Research — Solar Energy |
| 71 | Valley Photovoltaics: An alternative approach towards a practical hot carrier solar cell | Dorman, Kyle; Esmaielpour, Hamidreza; Ferry, David; Mishima, Tetsuya; Santos, Michael; Whiteside, Vincent; Durant, Brandon; Sellers, Ian | Here, a different approach is investigated where hot carriers are scattered to the L and X valleys prior to thermalization via a combination of intervalley scattering and the Gunn Effect. | Session 6: Energy Research — Solar Energy |
| 72 | Fabrication of cost-effective FTO/TiO2/CuO/Au heterojunction Solar Cell | Islam, Sajal; Shams, Rifat Ara; Karmakar, Bishwajite; Haque, Ariful; Taufique, M.F.N.; Ghosh, Kartik | We have conducted structural-property correlations of individual layers using XRD, Raman, PL spectroscopy, SEM-EDS, and electrical measurements, e.g. hall measurements, and sheet resistance measurements. | Session 6: Energy Research — Solar Energy |
| 73 | Energy transfer design principles in aqueous organic molecules and photosynthetic light harvesting systems with predictive time-dependent density functional theory | McKeon, Caroline; Hamed, Samia; Song, Chenchen; Neaton, Jeffrey | Here, we present a workflow for calculating optical absorption spectra of chromophore monomers and dimers using classical molecular dynamics simulations, and optimally-tuned range separated hybrid functionals (OTRSH) within time-dependent density functional theory. | Session 6: Energy Research — Solar Energy |
| 74 | Comparison of Computed and Experimental Redox Thermodynamics and High-Throughput DFT Studies of Metal Oxides for Solar Thermochemical Water-Splitting Applications | Baldassarri, Bianca; He, Jiangang; Wolverton, Christopher | Through a quantitative comparison of DFT oxygen vacancy formation energy calculations with newly available experimental data generated by our collaborators, we confirm the predictive value of our computational approach, as well as investigate the effect of structural choice and dynamical stability. | Session 6: Energy Research — Solar Energy |
| 75 | First-principles evaluation of Ca-Ce-M-O (M = 3d transition metal) oxide perovskites for solar thermochemical applications | Gopalakrishnan, Sai Gautam; Stechel, Ellen; Carter, Emily | In this work, we explore the chemical space of Ca-Ce-M-O (M=3 d transition metal) perovskites as potential STC candidates using first principles calculations. | Session 6: Energy Research — Solar Energy |
| 76 | Ultraviolet and Near-Infrared Dual-Band Selective-Harvesting Transparent Luminescent Solar Concentrators | Yang, Chenchen; Sheng, Wei; Moemeni, Mehdi; Bates, Matthew; Herrera, Christopher; Borhan, Babak; Lunt, Richard | In this work, we report TLSC systems incorporated with massive-downshifting phosphorescent nanoclusters and fluorescent organic molecules as ultraviolet (UV) and near-infrared (NIR) selective-harvesting luminophores. | Session 6: Energy Research — Solar Energy |
| 77 | Electrical and Optical Properties of CuO-Cu2O Phase Mixture for Solar Cell Applications | Shams, Rifat Ara; Islam, Sajal; Haque, Ariful; Taufique, M.F.N.; Ghosh, Kartik | The result obtained from this research will be discussed in this presentation. | Session 6: Energy Research — Solar Energy |
| 78 | Device fabrication and characterization of type-II CdTe submonolayer quantum dots embedded in ZnCdSe for the use in an intermediate band solar cell | Begliarbekov, Milan; Deligiannakis, Vasilios; Cheng, Piphat; Kuskovsky, Igor; Tamargo, Maria | To overcome these limitations, we propose an alternate system based on type-II CdTe/ZnCdSe sub-monolayer quantum dots (QDs) that have been shown to have promising properties for IBSCs. | Session 6: Energy Research — Solar Energy |
| 79 | Interface strength of silicon with surface engineered 2D-materials | Sharma, Vidushi; Datta, Dibakar | We use Density functional theory (DFT) to calculate the strength of silicon-graphene and silicon-MXene interfaces. | Session 6: Energy Research — Solar Energy |
| 80 | Solvation properties of PbI2 and MAPbI3 in γ-Butyrolactone | Kachmar, Ali; Radicchi, Eros; Mosconi, Edoardo; De Angelis, Filippo | We will present and discuss the coordination ability of GBL to PbI 2 and its correlation to the experimental UV-vis absorption spectrum. | Session 6: Energy Research — Solar Energy |
| 81 | Implementing Glucose-Derived Carbon Nanodots in Dye-Sensitized Solar Cells to Increase External Quantum Efficiency* | Markuson-DiPrince, Max; Uppala, Harsh; Marsh, Eric; Destino, Joel; Sidebottom, Dave; Baruth, Andrew | Carbonaceous nanodot solutions were derived from thermal treatment of high-concentration glucose solutions. | Session 6: Energy Research — Solar Energy |
| 82 | Same Benzodithiophene Unit-Based Polymer Acceptor and Donor with High Molecular Compatibility Enabled Efficient, Thermally Stable, and Mechanically Robust All-Polymer Solar Cells | Lee, Jin-Woo; Kim, Bumjoon | Here, we design new P As [P(BDT2BOY5-X), X = H, F, Cl], based on two major principles; i) polymerizing NFSMA to endow both excellent efficiency and mechanical ductility, and ii) embedding same building unit ( i. e., BDT) into both the P D and P A to generate high molecular compatibility. | Session 6: Energy Research — Solar Energy |
| 83 | A Comprehensive Study of Polymer Donor Aggregation Effects in Two Different Types of Non-Fullerene Organic Solar Cells | Park, Jin Su; Choi, Nayoun; Lee, Changyeon; Ha, Jong-Woon; Hwang, Do-Hoon; Kim, Bumjoon | We report the first comparative study of polymer donor (PD) aggregation effects in all-polymer solar cells (all-PSCs) and non-fullerene small molecule acceptor (NFSMA)-PSCs. | Session 6: Energy Research — Solar Energy |
| 84 | Application of Artificial Neural Network for the assessment of the impact of temperature on the performance of Polycrystalline, Monocrystalline, and Amorphous photovoltaic modules | Bahanni, Caouthar; Mabrouki, Mustapha; TOUAIRI, Souad | The aim of this work is to investigate in details the impacts of the temperature on the performance of three technologies of photovoltaic (PV) solar modules. | Session 6: Energy Research — Solar Energy |
| 85 | On Using ZT to Optimize Thermoelectric Performance | Thomson, Kyle; Ghantous, Jean; Dutra, Chad; Beekman, Matt | In this work, we use simple semiconductor transport models to show that the metric most commonly used to identify the optimum doping density, the dimensionless thermoelectric figure of merit, ZT, can lead to incorrect conclusions about the optimum doping density and therefore a potential loss of device efficiency. | Session 7: Energy Research — Thermal energy |
| 86 | A high throughput search of efficient thermoelectric half-Heusler compounds | Bhattacharya, Amrita; Raghuvanshi, Parul | The present study confirms the experimental scenario that Y site substitution does not lead to enhancement of the powerfactor because of the breaking of band degeneracies at the high symmetry points. | Session 7: Energy Research — Thermal energy |
| 87 | Descriptors for the discovery of efficient thermoelectric materials | Neophytou, Neophytos; Graziosi, Patrizio | Here we present the development of a set of descriptors that can be used in materials screening studies. | Session 7: Energy Research — Thermal energy |
| 88 | Screening of thermoelectric materials using density functional theory: finding hidden gems | Berland, Kristian; Løvvik, Ole Martin; Tranås, Rasmus | In this case study, we dig up several discarded compounds from a small screening study and reassess them, finding cases where the band emerges at the hybrid functional level, some of which in fact possess promising thermoelectric properties. | Session 7: Energy Research — Thermal energy |
| 89 | Computational discovery of an enormous class of stable quaternary chalcogenides with very low lattice thermal conductivity | Pal, Koushik; Xia, Yi; Shen, Jiahong; He, Jiangang; Luo, Yubo; Kanatzidis, Mercouri; Wolverton, Christopher | Here, we present the discovery of an enormous class of thermodynamically stable quaternary chalcogenides AMM’Q 3 (A=Alkali, alkaline earth, post transition metals; M,M’=transition metals, lanthanides; Q= chalcogens) that possess intrinsically low κ L using high-throughput DFT calculations. | Session 7: Energy Research — Thermal energy |
| 90 | Ultrahigh Conductivity Carbon Nanotube Fibers with Ultrahigh Thermoelectric Power Factors | Komatsu, Natsumi; Ichinose, Yota; Dewey, Oliver; Taylor, Lauren; Trafford, Mitchell; Yomogida, Yohei; Pasquali, Matteo; Yanagi, Kazuhiro; Kono, Junichiro | Here, we studied the thermoelectric properties of CNT fibers with an ultrahigh electrical conductivity (>10 7 Sm -1) by varying the Fermi energy. | Session 7: Energy Research — Thermal energy |
| 91 | Enhanced Thermoelectric Properties of 1-2-20 Compounds through Multi-filler Approach | Galeano Cabral, Jorge; Karr, Eliana; Schundelmier, Benny; Sang Choi, Eun; Siegrist, Theo; Ordonez, Juan; Baumbach, Ryan; Wei, Kaya | I will report the latest results for the continuous study of the heavy-fermion compounds Yb TM 2Zn 20 ( TM = Co, Rh, Ir) which exhibit a large power factor and a high thermoelectric figure of merit, ZT, at 35 K. [1] Through further compositional modifications by introducing multiple fillers, significantly improved ZT values are achieved. | Session 7: Energy Research — Thermal energy |
| 92 | Crystal-symmetry-based selection rules of anharmonic phonon scattering from a group theory formalism | Yang, Runqing; Yue, Shengying; Quan, Yujie; Liao, Bolin | In this work, using group theory, we provide a general method to enumerate these selection rules and illustrate our method using model systems graphene and 1D systems with a screw axis. | Session 7: Energy Research — Thermal energy |
| 93 | Forcefield Optimization for Molten Salts | Porter, Talmage; Della Corte, Dennis | Here, we will discuss current shortcomings in available molten salt forcefields and approaches that will lead to better parametrization. | Session 7: Energy Research — Thermal energy |
| 94 | Fingerprints of low lattice thermal conductivity compounds: half-Heusler case study and beyond | Tranås, Rasmus; Berland, Kristian | Fingerprints of low lattice thermal conductivity compounds: half-Heusler case study and beyond | Session 7: Energy Research — Thermal energy |
| 95 | Thermoelectric properties of n- and p- type Ag2Te | Jakhar, Navita; Singh, Surjeet | Here we focus on Ag 2Te which becomes superionic above a temperature of about T SI =425K[1]. | Session 7: Energy Research — Thermal energy |
| 96 | Melting phenomenon of hybrid nanocomposite phase change material in a heat sink: A numerical approach | Arshad, Adeel; Jabbal, Mark; Faraji, Hamza; Yan, Yuying | The melting phenomenon of hybrid nanocomposite phase change material (HNCPCM) is presented in the current study by using hybrid nanoparticles of Ag-GO dispersed into the pure phase change material (PCM) to improve its thermal conductivity. | Session 7: Energy Research — Thermal energy |
| 97 | In search of the ideal radiative cooling material: the promise of porous ceramics | Mandal, Jyotirmoy; Raman, Aaswath | A major goal of radiative cooling research is to create designs with near-ideal spectral properties – i.e. selective emittance in the LWIR (λ~8-13 μm), and perfect reflectance elsewhere in the solar-thermal wavelengths (λ~0.2-40 μm). | Session 7: Energy Research — Thermal energy |
| 98 | Comparative studies of the structural, dynamic, and thermodynamic properties of molten salt FLiNaK using machine-learned neutral network and analytical forcefields | Lee, Shao-Chun; Zhang, Yang | Using molten LiF-NaF-KF (FLiNaK) as a model system, we investigated a few classical analytical forcefields and machine-learned neural network forcefields (NNFF) via comparing numerous structural and dynamic properties with both first-principles calculations and experimental data. | Session 7: Energy Research — Thermal energy |
| 99 | GERA Business Meeting (6:00pm-7:00pm) | Morrison, Terrance | GERA Business Meeting (6:00pm-7:00pm) | Session 8: GERA Business Meeting |
| 100 | Vertical GaN Power Electronics – Opportunities and Challenges | Kaplar, Robert; Allerman, Andrew; Crawford, Mary; Gunning, Brendan; Flicker, Jack; Armstrong, Andrew; Yates, Luke; Dickerson, Jeramy; Binder, Andrew; Pickrell, Greg; Sharps, Paul; Anderson, Travis; Gallagher, James; Jacobs, Alan; Koehler, Andrew; Tadjer, Marko; Hobart, Karl; Ebrish, Mona; Porter, Matt; Martinez, Rafael; Zeng, Ke; Chowdhury, Srabanti; Ji, Dong; Aktas, Ozgur; Cooper, James | This talk will present progress in the design, fabrication, and evaluation of vertical GaN power devices. | Session 9: Towards Realizing the Energy Future |
| 101 | Three terminal tandem solar cells: from simulation to cells to strings | Warren, Emily | Using all III-V prototypes, we have demonstrated the performance of strings of 3T devices and developed a framework to understand the losses associated with making voltage-matched strings of 3TTs devices. | Session 9: Towards Realizing the Energy Future |
| 102 | Quantifying capacity losses due to solid-electrolyte interface formation | Toney, Michael | In this talk, I will describe the model system-based approach that we have adopted that combines precision electrochemical measurements of the Coulombic efficiency (CE) and x-ray measurements of the SEI layer and active materials loss. | Session 9: Towards Realizing the Energy Future |
| 103 | Fundamental insights into the transport of lithium for the design of novel cathode materials and solid state conductors. | Ceder, Gerbrand | I will discuss the scientific challenges with two new materials technologies that will drive this electrification: solid state batteries, and novel cation-disordered rocksalt cathodes. | Session 9: Towards Realizing the Energy Future |
| 104 | Science for Energy | Kung, Harriet | This talk will provide an overview of DOE’s Office of Science programs with an emphasis on the support of a new paradigm of innovations aimed at laying the foundation for major energy technology breakthroughs. | Session 9: Towards Realizing the Energy Future |