Highlights of Energy Research and Applications (GERA) Talks @ APS 2023 March Meeting
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TABLE 1: Highlights of Energy Research and Applications (GERA) Talks @ APS 2023 March Meeting
| Paper | Author(s) | |
|---|---|---|
| 1 | Photovoltaics at Multi-Terawatt Scale: Trajectories and Challenges on The Path to 2050 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we will review recent growth rates and predictions for PV and identify timely and critical choices to be made in setting research, manufacturing and deployment targets that will determine the global impact of PV by 2050. |
Nancy Haegel; |
| 2 | Sustainability at The Terawatt Scale Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Producing and deploying PV requires large up-front investments in materials, energy, funds, and other resources, and we must identify the most sustainable options very quickly. |
Teresa Barnes; Silvana Ovaitt; Heather Mirletz; Marcarena Mendez-Ribo; |
| 3 | Neutron Scattering to Characterize Adsorbents and Their Hosts Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have been studying the properties of MOFs and other porous materials for storage and separations of industrially important small molecules such as hydrogen, oxygen, carbon dioxide, noble gases, and short chain organics. |
Craig Brown; Ryan Klein; Benjamin Trump; Hayden Evans; |
| 4 | George Crabtree — Renaissance Scientist for Energy Decarbonization Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This presentation will summarize his legacy of impact and the current directions in the Office of Science for Energy Decarbonization |
George Crabtree; Linda Horton; |
| 5 | Energy Storage for Decarbonation and The Legacies of The Joint Center for Energy Storage Research Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation the opportunities for next-generation batteries will be highlighted, with brief comparison to non-battery energy storage options. |
Lynn Trahey; |
| 6 | Thermal Transport in Weyl Semimetal BaMnSb2: A First-principles Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Employing density functional theory, we perform an in-depth investigation of the electronic structure, phononic structure, and thermal transport of BaMnSb 2, addressing the effect of Coulomb repulsion and spin-orbit coupling. |
YUBI CHEN; Rongying Jin; Bolin Liao; Sai Mu; |
| 7 | Thermoelectric Effect in A Topological Dirac Semimetal Under Strain and Confinement Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this project, we investigate and contrast the thermoelectric properties of epitaxial Cd 3As 2 films with two different thicknesses (950 nm and 95 nm). |
Wenkai Ouyang; Alexander Lygo; YUBI CHEN; Dung Vu; Brandi Wooten; Joseph P Heremans; Susanne Stemmer; Bolin Liao; |
| 8 | Exploring Best Thermoelectric Efficiency from of More Than 104 Explored Thermoelectric Materials and 108 Device Efficiency Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we report the theoretical best thermoelectric efficiencies of each thermoelectric material in a large materials dataset ( Starrydata2 thermoelectric web DB [1]). |
Byungki Ryu; Jaywan Chung; Masaya Kumagai; Yukari Katsura; SuDong Park; |
| 9 | Exploration of 17-electron TixCoySnz Thin Film Spreads for Thermoelectric Properties Via Combinatorial Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, the synthesis of a 17-electron thermodynamically stable thermoelectric material is extremely important, especially when many predictions confirm that they might have important thermoelectric properties. In the present work, we deposited Ti xCo ySn z (a 17-electron system) thin films using a combinatorial sputtering approach because it provides an efficient route to synthesize a wide range of stoichiometries on a single substrate, enabling its rapid screening. |
Rohit Pant; Dylan Kirsch; Suchismita Sarker; Nathan Johnson; Thomas Wynn; Joshua Martin; Apurva Mehta; Ichiro Takeuchi; |
| 10 | Compositional Design Toward Universal Band Convergence for High-performance Zintl Thermoelectrics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Band convergence can impact the thermoelectric performance of materials in a positive manner, but seeking the composition that shows such a feature in a series of alloys remains a time-consuming task. Here we propose, for the first time, a novel and effective method to design a series of compositions at one time, with Zintl materials as a case to study, where valence band convergence is presumably realized in all these compositions. |
Xin Shi; Shaowei Song; David Singh; Zhifeng Ren; |
| 11 | Device-level Optimization of N-type Mg3(Sb, Bi)2-based Thermoelectric Modules Toward Applications Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we focus on n-type Mg 3(Sb, Bi) 2-based thermoelectric modules and try to find out the influence of various parameters on the module and device-level optimization strategies to solve practical application issues. |
Congcong Xu; Zhongxin Liang; Shaowei Song; Zhifeng Ren; |
| 12 | Origins of Ultralow Thermal Conductivity in Mixed-ion-electron Conductor KAg2SbS4 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the present work we employ experimental methods (namely XRD, resonance ultrasound spectroscopy, and impedance spectroscopy) and density functional theory (DFT) theory to understand the structural and ionic origins of the ultra-low thermal conductivity in KAg 2SbS 4. |
Sevan Chanakian; Bonnie Stolt; Junsoo Park; Yining He; Wei Lai; Alexandra Zevalkink; |
| 13 | Bond Heterogeneity, Lone Pairs, and Ultralow Thermal Conductivity: The Story of Aikinites Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Of special interest are materials that can provide, with minor modifications, the p-type and n-type legs of the thermocouple, to ensure compatibility. To this goal we have investigated the structural, electronic and vibrational properties of aikinite and copper-deficient aikinite Cu 1–xPb 1–xBi 1+xS 3 (0 ≤ x ≤ 1). |
Marco Fornari; Shriparna Mukherjee; Virginia Carnevali; David Voneshen; Krishnendu Maji; Emmanuel Guilmeau; Anthony Powell; Paz Vaqueiro; |
| 14 | Enhanced Thermoelectric Properties of YbCo2Zn20 Through Charge Carrier Tunning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we report a detailed study on the effect of charge carrier tuning for the YbCo 2Zn 20 compound. |
Jorge Galeano-Cabral; Benny Schundelmier; Olatunde Oladehin; Keke Feng; Juan Ordonez; Ryan Baumbach; Kaya Wei; |
| 15 | Thermoelectric Properties of A Metastable (Ba,K)Zn2As2 Crystallized in The ThCr2Si2-type Structure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We obtained a high temperature β-phase of Ba 1−xK xZn 2As 2 crystallized in the ThCr 2Si 2-type structure as a metastable state at a room temperature by quenching. |
Chul-Ho Lee; Haruno Kunioka; Kunihiro Kihou; Satoshi Tsutsui; |
| 16 | Challenges and Solutions in Mg3Sb2-based Thermoelectric Materials Toward Applications: Thermal Stability and The Performance-matched P-type Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Mg 3Sb 2-based n-type thermoelectric materials have gained considerable interest for both power production and cooling applications because of their high zTs over a wide … |
Zhongxin Liang; Congcong Xu; Shaowei Song; Xin Shi; Zhifeng Ren; |
| 17 | Theory of Thermoelectric Effect Based on Antiferromagnetic Magnon Drag in Natural Chalcopyrite Cu1+xFe1−xS2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: 54, 1 (2015)]. We study the mechanism of this Seebeck effect and clarify that the observed huge Seebeck coefficient will be due to the antiferromagnetic magnon drag collaborated with the impurity band. |
Masao Ogata; Hiroyasu Matsuura; Naohito Tsujii; Takao Mori; |
| 18 | Thermoelectric Properties of RbZn4As3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we synthesized RbZn 4-xCu xAs 3 by solid-state reaction. |
Keigo Ono; Ryosuke Sakagami; Kunihiro Kihou; Yosuke Goto; Chul-Ho Lee; |
| 19 | Compact and Efficient Thermoelectric Nanogenerator Platform in MoS2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we propose the Seebeck domain where the local Seebeck coefficient stays flat to some extent even though the wave function decays exponentially. |
Seungil Baek; Euicheol Shin; Ho-Ki Lyeo; Sanghee Cho; Yong-Hyun Kim; |
| 20 | Silicon Micro-Thermoelectric Coolers For Local Heat Removal In Integrated Circuit Chips Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In an effort to reduce thermal management energy requirements, we have developed Si micro-thermoelectric coolers (μTECs) that can be integrated in-chip using the same process flow used to make an IC. |
Mark Lee; Ruchika Dhawan; Hal Edwards; |
| 21 | Oxides Related to Cadmium Telluride Solar Cells Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Other possible relevant oxides are CdO, TeO 2, and TeO 3. Using hybrid density functional calculations, we studied the electronic structure of these oxide materials and their band alignment to CdTe, which are essential parameters in the characterization of the interfaces at grain boundaries. |
Igor Evangelista; Intuon Chatratin; Brian McCandless; Anderson Janotti; |
| 22 | Defect Diffusion in CdTe and CdSe Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Recent progress in the development of CdTe solar cells has involved the use of CdTe absorber layers combined with CdSe and/or CdTe xSe 1-x layers. One area of particular interest … |
Sameer Hamadna; Jacques Amar; |
| 23 | Electronic and Vibrational Properties of Quaternary Chalcogenides and Their Structural Diversity Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we report electronic structure simulations of CuZn 2InSe 4, taken as a representative from a larger class of chalcogenides. |
Long Ma; |
| 24 | Substrate Effects When Using Photons to Make Perovskite Solar Cells Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will present fabricating flexible halide perovskite solar cells (PSCs) on indium tin oxide (ITO) coated Willow glass. |
Julia Hsu; Robert Piper; Weijie Xu; |
| 25 | In-situ Buried Interface Passivation Enables Efficient and Stable Inverted Perovskite Solar Modules Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report a power-conversion efficiency (PCE) of 20.3% for inverted-structure PSMs. |
Virginia Carnevali; Li Lin; Mingyang Wei; Nikolaos Lempesis; Lorenzo Agosta; Mathias Dankl; Michael Graetzel; Ursula Roethlisberger; |
| 26 | Phase Stability, Bandgap Correction, and Absorption Spectra of Highly Efficient Tetramethylammonium Based Perovskite Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This report models the ground state structure of Pb, Sn, Mg, and Ge-based tetramethylammonium perovskite, considering the spin-orbit coupling effect. |
Ridwan Agbaoye; Gboyega Adebayo; Stephane Kenmoe; Paul Adebambo; |
| 27 | Tunneling and Recombination Processes in Silicon Heterojunction Solar Cells (SHJSCs) Observed Via Spatially Selective Noise Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using CCNS, we are able to resolve and characterize four separate noise contributions during operation. |
Kevin Davenport; |
| 28 | An Omnidirectional Photovoltaic Power Converter for Optical Power Beaming Applications Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We design a photovoltaic cell that can efficiently trap monochromatic light incident from broad incident angles. |
Matt Markowitz; Erina Vela; Ali Jahromi; Igor Kuskovsky; Mohammad Miri; |
| 29 | Optimized Broadband, Wide-Angle Distributed Bragg Reflectors for Photovoltaics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We apply optimization techniques for the inverse design of broadband and wide-angle DBR’s operating at a desired spectral range, with thicknesses that vary with each layer. |
Matt Markowitz; Aran Barton; Milan Begliarbekov; Maria Tamargo; Mohammad-Ali Miri; Igor Kuskovsky; |
| 30 | Designing Dielectric Nanostructures Using Numerical Simulations for Reducing Optical Losses Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we discuss the results of our study on oxide nanotubes using FDTD simulation. |
David Waligo; |
| 31 | Machine Learning-based Analysis of Finite Element Simulations for Emulating The Light-matter Interactions in Nanostructured, Disordered Photoelectrodes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will describe our recent efforts to use neural network emulation to explore light concentration in a simplified, disordered photonic glass. |
Robert Coridan; |
| 32 | A Numerical Study of The Impacts of Photovoltaic System on Underneath Water Evaporation from A Salt-production Pond Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, novel photovoltaic system is designed to harvest photovoltaic electricity and evaporate sea water to harvest salt simultaneously. |
Peixin Dong; |
| 33 | A Novel Implicit Model Determines The Photovoltaic Panel Temperature and Environmental Effects Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The subject of this study assesses the photovoltaic (PV) module operating temperature’s relation to efficiency via a novel numerical heat transfer model and proposes an implicit equation. |
Reza Hassanian; Morris Riedel; Nashmin Yeganeh; Ásdís Helgadóttir; |
| 34 | Understanding Charge Transport and Storage Mechanisms in Electrochemical Energy Storage Devices Using in Operando Small Angle Neutron Scattering Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will highlight the applications of SANS in the characterization of electrodes and electrolytes in the past decade. |
Lilin He; |
| 35 | Suppression of Dendrite Growth with Multiple Charging Modes for Fast Charge Lithium Metal Anode Using The Lattice Boltzmann Method Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To accomplish these, we developed a 3D model using the Lattice Boltzmann Method to simulate charging processes under various charge modes. |
Zhuolin Xia; Dilip Gersappe; |
| 36 | Ab-Initio Accuracy at Unprecedented Length and Time Scales for Lithium Metal Simulations Using Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we generate data and train two Machine Learning Interaction Potentials (MLIPs) with Density Functional Theory (DFT) data to state-of-the-art accuracy in reproducing experimental results. |
Keith Phuthi; |
| 37 | Ionic Current in Lithium-Ion Batteries During Rest After Fast Charging Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we use synchrotron X-ray microtomography with a low-noise cell configuration to obtain high-contrast in situ 3D imaging of lithium plating in fast charged graphite half cells. |
Alec Ho; Nitash Balsara; |
| 38 | Highly Oxidized States of Oxide-based Battery Cathodes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The highly oxidized TM oxides is a complex system, in which conventional ionic crystal models fail and a significant amount of oxygen activities are involved in the electrochemical operations, the so-called oxygen redox reaction. We show that soft X-ray resonant inelastic X-ray scattering (RIXS) is a powerful tool for detecting and distinguishing different types of oxygen activities; however, reliable experimental data indicate a very complex nature of these highly oxidized states of oxide cathodes, which calls for collaborations in Physics, Chemistry and Material Science scientists to tackle the fundamental understanding and practical optimization of highly oxidized oxide systems towards high energy-density batteries. |
Wanli Yang; |
| 39 | Oxygen Reaction Activities in Battery Materials Li2MO3 Studied Through Resonant Inelastic Soft X-ray Spectroscopy (RIXS) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work suggests the important role of transition metals and their coupling and hybridization effect to oxygen for maintaining reversible oxygen redox activities. |
Zengqing Zhuo; Wanli Yang; Jinghua Guo; |
| 40 | First-principles Investigation of Al2O3 Cathode Coatings on Co and Ni-rich Cathodes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work highlights the applicability of combining AIMD and DFT approaches to guide the design of innovative cathode coatings. |
M.D. Hashan Peiris; Manuel Smeu; |
| 41 | Modeling Intercalation Chemistry with Multiple Redox Reactions By Sparse Lattice Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To address these, we will demonstrate two novel methods to approach the multi-component space of DRX: (1) applying L0L2-norm regularized regression with structural hierarchy to construct a robust cluster expansion Hamiltonian. |
Peichen Zhong; Fengyu Xie; Gerbrand Ceder; |
| 42 | Evaluating Factors Affecting Li-ion Diffusivity in Ru-dopped LiFePO4 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We use molecular dynamics simulation based on on-the-fly machine learning potential to show that Li-ion diffusivity in well-known cathode lithium iron phosphate (LFP) increases when doped with transition metal dopant Ru. |
Bhubnesh Lama; Alevtina Smirnova; Tula Paudel; |
| 43 | Accurate Electronic Properties and Intercalation Voltages of Li-ion Cathode Materials from Extended Hubbard Functionals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we perform a detailed comparative study of the phospho-olivine cathode materials using four electronic-structure methods: DFT, DFT+U, DFT+U+V, and HSE06. |
Iurii Timrov; Francesco Aquilante; Matteo Cococcioni; Nicola Marzari; |
| 44 | Sulfurized Polymer Cathodes for Li-S Batteries: Mechanisms, Misconceptions, and Metrics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will show that SP electrodes function as hybrid supercapacitors with carbon backbone contributing to the total capacity using a comprehensive array of tools including in situ electrochemical Raman spectroscopy. |
Alan Rowland; Nawraj Sapkota; Shailendra Chiluwal; Prakash Parajuli; Ramakrishna Podila; |
| 45 | Sulfurized Polymer Cathodes for Li-S Batteries: Mechanisms, Misconceptions, and Metrics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will show that SP electrodes function as hybrid supercapacitors with carbon backbone contributing to the total capacity using a comprehensive array of tools including in situ electrochemical Raman spectroscopy. |
Alan Rowland; Nawraj Sapkota; Shailendra Chiluwal; Ramakrishna Podila; Prakash Parajuli; |
| 46 | Transient Lattice Dynamics of Metal Halide Perovskites Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: As such, these materials offer significant prospects for use in light absorption and emission technologies including solar cells, light emitting diodes, and lasers. We report studies of transient X-ray diffraction paired with temperature dependent diffraction and optical studies that probe the response of the lattice in these materials to optical excitation. |
Richard Schaller; |
| 47 | Light-induced Structural Dynamics in 2D Halide Perovskites Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will describe our work over the year on 2D-HaPs on understanding and tailoring light-induced structural behaviors, novel photo-physical behaviors, and charge transport for high-efficiency optoelectronic device, with technologically relevant durability. |
Aditya Mohite; |
| 48 | Perspective on Solar Energy Materials, Design and Discovery, Defects, Disorder, and Interfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we will review successes and challenges in photovoltaic materials from silicon to CdTe to halide perovskites and potential emerging materials, with a particular perspective on the role of first principles calculations and predictions. |
Stephan Lany; |
| 49 | Tuning The Interface of Perovskites for Efficient Solar Cells Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will focus on interface engineering in perovskite solar cells (e.g. energy alignment, doping and carrier dynamics), including the construction of heterostructures using multi-dimensional perovskites. |
Bin Chen; |
| 50 | Probing Ionic Diffusion in Superionic Compounds Using Four-Dimensional Quasielastic Neutron Scattering Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will discuss measurements using CNCS at the Spallation Neutron Source of the fluorite compounds, SrCl 2, within the superionic phase at 1050K, in which the Q-dependence of the linewidths of both incoherent and coherent scattering are sensitive to the self-correlation function and local relaxations around the hopping vacancies, respectively. |
Raymond Osborn; Stephan Rosenkranz; Matthew Krogstad; Puspa Upreti; Anjana Samarakoon; Daniel Pajerowski; |
| 51 | The Role of Anti-Phase Domains in Enhancing Ionic Conductivity of Na-based Solid-State Battery Electrolytes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We used Bragg Coherent Diffractive Imaging (CDI) on several NYZCx stoichiometries, which allowed us to directly image electrolyte nanocrystals in 3D. |
Boyan Stoychev; |
| 52 | Effects of Anion Clusters at Solid-State Electrolyte and Electrode Interfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, the effects of anion clusters on the SSE-electrode interfaces are unknown. Here, we will investigate such effects and unravel the working mechanisms using phase/reactivity analysis and explicit interface modeling. |
Hong Fang; Purusottam Jena; |
| 53 | Simulations and Analyses of Li4 and Li6 (Thio)Boracites As Promising Li Ion Conducting Electrolytes for All-Solid-State Batteries Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we report the results of computational analyses and simulations of the extended family of Li 4 and Li 6 ion-conducting (thio)boracites in predicted crystalline forms, including face-centered rhombohedral R3c structures of Li 4B 7S 12Cl, Li 6B 7O 13Cl, and Li 6Al 3B 4O 13Cl as well as a monoclinic Cc structure of Li 6B 7S 13Cl. |
Natalie Holzwarth; David Lynch; Yan Li; |
| 54 | High Entropy Oxides: Promising Fillers for High Ionic Conductivity Composite Polymer Electrolytes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk we will report on ongoing measurements and results on the structural properties of the HEOs and the CPEs as well as ion transport measurements. |
Juan Verduzco; Sebastian Calderon Cazorla; Gavin Bidna; Alexander Wei; Alejandro Strachan; ERNESTO MARINERO; |
| 55 | Reaction and Ionic Migration at The Electrode-electrolyte Interface in Solid State Batteries from Machine Learning Molecular Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We combine on-the-fly active learning based on Gaussian Process regression (FLARE) with local equivariant neural network interatomic potentials (Allegro) to construct a symmetric battery of Li-metal anode and SSE and perform machine-learned molecular dynamics (MLMD) of tens of thousands of atoms over several nanoseconds with ab initio accuracy. |
Jingxuan Ding; Boris Kozinsky; |
| 56 | Visualizing Unstable Lithium Electrodeposition Within Polymer-ceramic Composite Electrolytes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To overcome the disadvantages of each material, we incorporate Li 0.33La 0.56TiO 3 (LLTO) nanoparticles into a block copolymer, polystyrene- b-polyethylene oxide (SEO), matrix to develop a polymer-composite electrolyte (SEO-LLTO). |
Vivaan Patel; |
| 57 | Effect of Reference Frame and Ion-pair Lifetime on The Transport Coefficients of Polymer Electrolytes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that the quantitative comparison of transport coefficients is only possible upon proper RF transformation, and highlight the impact of anion mass fraction and anion-anion interaction on the reported transference numbers. |
Yunqi Shao; Harish Gudla; Daniel Brandell; Chao Zhang; |
| 58 | Free Energy Sampling to Understand The Effect of Local Ion Coordination in Polymer Electrolytes on Transport Properties Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We also use advanced data-mining approaches to classify the diverse set of configuration environments buried in these simulations, gaining a deeper understanding of local coordination environments that might easily have been missed with manual inspection. Armed with this insight we suggest strategies for electrolyte design to improve ion transport in battery applications. |
Siddharth Sundarararaman; David Prendergast; Ana Sanz Matias; Fabrice Roncoroni; |
| 59 | Collective Ion Dynamics in Organic Ionic Plastic Crystals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study we conducted broadband dielectric spectroscopy, light scattering, and NMR diffusion investigations in the sample Hexafluorophosphate – Diethyl(methyl)(isobutyl)phosphonium [PF 6][P 1,2,2,4] in order to better understand the causes of the ion-ion correlations in OIPCs. |
Ivan Popov; Alexei Sokolov; |
| 60 | Fully Characterizing An Electrolyte for Lithium – Ion Batteries Using Electrochemical Methods and Electrophoretic NMR Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The relevant transport and thermodynamic parameters have been studied in this work for a liquid electrolyte, lithium bis(trifluoromethanesulfonyl)imide dissolved in tetraethylene glycol dimethyl ether. |
Darby Hickson; David Halat; Alec Ho; Jeffrey Reimer; Nitash Balsara; |
| 61 | Correlated Ion Transport in High-Concentration Electrolytes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We calculate the full Onsager transport coefficients using all-atom molecular dynamics simulation over a wide range of concentrations, and decouple the contributions from self-diffusivity and ion-ion correlation. |
Sheng-Lun Liao; |
| 62 | Ab Initio Molecular Dynamics for Calculating Battery Voltage Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, there are some instances where the electrolyte plays an active role in the operation of the battery. This presentation will describe our efforts to calculate the voltage of batteries in which the state (composition) of the electrolyte changes during the charge/discharge process, which needs to be treated with ab initio molecular dynamics (AIMD) to capture the dynamical nature of liquid electrolyte, and to calculate its contribution to the voltage. |
Manuel Smeu; |
| 63 | Pristine Cobalt-based 2D Metal Organic Framework for High Performance Supercapacitor Electrodes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Herein, we report a scalable and low-cost approach for the fabrication of pristine Cobalt-based 2D metal organic framework Co-HAB electrodes using electrophoretic deposition (EPD). |
Fatima Amir; Jacob Whillier; |
| 64 | Structural and Electronic Properties of Chromium Nitride Thin Films for High Performance Supercapacitor Electrodes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this project, a complete set of experiments has been designed to study the electronic properties of CrN thin films grown by reactive radio frequency sputtering. |
Khan Alam; Kamoru Sanjo; Muhamad Perdana; Syed Shah; Muhammad Haider; |
| 65 | Synthesis, Characterization and Electrochemical Performance of Co and Fe-Doped CuO Nanostructures As Electrode Material Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this research work we will present a facile and cost–effective co-precipitation method to prepare doped (Co & Fe) CuO and undoped CuO nanostructures. |
Beer Pal Singh; Rahul Singhal; |
| 66 | Titanium Oxynitride Thin Film Supercapacitor Decorated with Ruthenium Oxide Nanoparticles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we demonstrate the synthesis of pulsed laser deposited titanium oxynitride thin film decorated with RuO 2 nanoparticles as an attractive class of materials for electrochemical charge storage. |
Jacob Som; Brooke Smith; Abiodun Odusanya; Shiva Bhardwaj; Tyffani Royal; John Wright; Ram Gupta; Jin Suntivich; Dhanajay Kumar; |
| 67 | Effects of Temperature Variation on A Variable Capacitor Graphene Circuit Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, research regarding such systems with components at different temperatures is lacking. In this talk, we present one such study, involving two series of Langevin simulations: one where the capacitor temperature is fixed while the higher resistor temperature is varied, and one where the resistor temperature is fixed while the higher capacitor temperature is varied. |
James Mangum; Jaredan Durbin; Paul Thibado; |
| 68 | A CORRELATION OF SOLVENT’S MOLE FRACTION TO THE SALT-REDUCED DIFFUSIVITIES OF ORGANICSOLVENTS Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, using a combination of two neutron scattering spectrometers and a molecular dynamics simulation, we have investigated the influence of lithium bis(trifluoromethylsulfonyl)amine (LiTFSI) salt on the diffusion of five different organic solvents (acetonitrile, tetrahydrofuran, methanol, dimethyl sulfoxide, and propylene carbonate). |
Naresh Osti; Bishnu Thapaliya; Madhusudan Tyagi; Ray Matsumoto; Arjun Bansal; Xiaobo Lin; Peter Cummings; Sheng Dai; Eugene Mamontov; |
| 69 | Nanophase-segregated Structures and Transport in Aquivion Membrane for Polymer Electrolyte Membrane Fuel Cell Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, molecular dynamic simulation method is employed to investigate the structure and transport properties of polymer membrane (Aquivion) consisting of perfluorinated polymers with short side chain in comparison to Nafion. |
Mohammed Bazaid; Seung Soon Jang; |
| 70 | Polarons and Electrical Leakage in BaZrO3 and BaCeO3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We confirm that hole polarons form favorably in both materials, while electron polarons can only be stabilized in BCO and in Ce-containing alloys. |
Andrew Rowberg; Meng Li; Tadashi Ogitsu; Joel Varley; |
| 71 | Layered Monoclinic Perrierite Oxo-silicate La4Mn5Si4O22+δ: A New Family of Interstitial Oxide Ion Conductor Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we developed an integrated computational and experimental approach to discover new interstitial oxygen diffusers which might show efficient oxygen transport at low temperature. |
Md Sariful Sheikh; Jun Meng; Ryan Jacobs; Jian Liu; William Nachlas; Dane Morgan; |
| 72 | Liquid Fuel Cells for Sustainable Energy Production Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In our research, we use alkaline anion exchange membranes as the solid electrolyte. |
Liang An; |
| 73 | Molecular Simulations Probing The Adsorption and Diffusion of Ammonia, Nitrogen, Hydrogen, and Their Mixtures in Bulk MFI Zeolite and MFI Nanosheets Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Analysis of simulation trajectories provides insights on the higher selectivity observed for the nanosheets. |
J. Ilja Siepmann; Roshan Patel; Jesse Prelesnik; Michael Tsapatsis; |
| 74 | Ultra-Fast CO2 Gas Absorption Using Bubble-Manipulating Surfaces in Liquid Gas-Absorbing Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we demonstrate an efficient mode of gas absorption into a liquid by using engineered surfaces that manipulate bubbles and enhance the reaction rate between the phases. |
Tal Joseph; Victor Leon; Jack Lake; Kripa Varanasi; |
| 75 | How Liquid Ordering Within The Contact Layer Influences Thermal Boundary Conductance at Liquid/Solid Interfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we focus on NEMD studies in planar L/S systems at steady state subject to a fixed temperature difference. |
Hiroki Kaifu; Sandra Troian; Artem Baskin; |
| 76 | Photomolecular Effect Leading to Water Evaporation Exceeding Thermal Limit Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report the discovery of photomolecular effect: cleavage of water clusters off surfaces by photons. |
Yaodong Tu; |
| 77 | Transition Metal-based Ternary Chalcogenides As Electrocatalysts for Water-Splitting Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To address this issue, we explore late transition metal-based ternary sulfides, with the general formula LaMS 3 (M = Mn, Fe, Co, Ni) as electrocatalysts for hydrogen evolution reaction (HER), and oxygen evolution reaction (OER). In this work, we report synchrotron powder diffraction studies and extended x-ray absorption fine structure (EXAFS) analysis to elucidate the structure of these novel materials. |
SHANTANU SINGH; Boyang Zhao; Brent Melot; Jayakanth Ravichandran; Ahamed Maniyanganam; Billal Zayat; Germany De la Cruz; Eric McClure; Nicholas Humphrey; Shaama Sharada; Sri Narayan; |
| 78 | Catalytic Hydrogen Production By Isoelectronic Doped MoS2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work reveals the doping of MoS 2 monolayers by isoelectronic atoms (W and Se) in broad concentration range effects on the catalytic activity. |
Artemii Ivanov; Mo Lin; Guo Xiangyu; Pengru Huang; Daria Andreeva; Kostya Novoselov; |
| 79 | Importance of Mo Oxidation State for Efficient HER Electrocatalysis: A DFT Perspective to Validate Experiments Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a unified designing criterion for Mo based HER catalysts based on evidences from electrochemical, physical, functional, and computational approaches on a wide range of Mo-based catalysts. |
Rafia Ahmad; |
| 80 | Fe Doping and Electrochemical Reconstruction in Ni&Ni0.2Mo0.8N for Large Current Density Alkaline Seawater Electrolysis Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we found that Fe doped Ni&Ni 0.2Mo 0.8N was electrochemically reconstructed into Fe, Mo co-doped NiO as an efficient alkaline OER catalyst to thermodynamically suppress the chloride oxidation reactions. |
MINGHUI NING; Libo Wu; Yu Wang; Shaowei Song; Zhifeng Ren; |
| 81 | Ternary Oxides of Pre- and Post-Transition Metals for Photocatalytic Solar-to-Hydrogen Conversion Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To address this issue and expand the list of known water-splitting photocatalysts, we build on previous studies [1,2] which showed via data-intensive screening that inserting pre-transition (s-block) metals in binary metal oxides can lower electronegativity while maintaining appealing light absorption properties. Starting from a family of post-transition (p-block) metal oxides used in optoelectronics, we analyze how adding pre-transition metals in these materials impacts the electronic couplings between their constituents and may improve their photocatalytic properties. |
Simon Gelin; Nicole Kirchner-Hall; Rowan Katzbaer; Monica Theibault; Yihuang Xiong; Matteo Cococcioni; Iurii Timrov; Quinn Campbell; Héctor Abruña; Raymond Schaak; Ismaila Dabo; |
| 82 | Pt-free Single-atom Catalysts (SACs) for The Enhanced ORR for Sustainable Hydrogen Fuel Cells Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Acknowledgments This work used the Extreme Science and Engineering Discovery Environment (XSEDE) TACC at the stampede2 through allocation [TGDMR140131]. |
Pabitra Choudhury; Naomi Helsel; |
| 83 | Chiral Topological Semimetal PdGa with Giant Spin-split Fermi-arc for Oxygen Reduction Reaction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work provides a new approach to design highly efficient oxygen catalysts by introducing the topological chiral order in the materials. |
XIA WANG; |
| 84 | Transient Characteristics of A Solid Oxide Electrolysis Cell Under Intermittent Power-supply Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To provide a quantitative understanding of the transient characteristics of SOEC, especially under fluctuating power-supply conditions, a numerical 3-D transient simulation is conducted in this study. |
Zhaojian Liang; Peixin Dong; |
| 85 | Continuum Modeling of Metal-Insulator-Semiconductor Photoelectrodes Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Metal-insulator-semiconductor (MIS) photoelectrodes are commonly used in solar-to-chemical energy conversion because of their high catalytic activity and stability. The metal … |
Alex King; Adam Weber; Alexis Bell; |
| 86 | Theory Guided Screening of Catalyst Materials for Hydrogen Production from Methane Via Plasma-catalysis Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we propose plasma-catalytic conversion of CH 4 directly to H 2 gas and solid carbon, which can be done at ambient pressures and lower temperatures due to plasma activation (plasma generated from renewable electricity). |
Jagannath Mantha; Graeme Henkelman; |
| 87 | Extended Born-Haber Cycle for Explaining Oxygen-chlorine Chemisorption Scaling on Transition Metals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study a wide range of transition metals and characterize how they bind O and Cl. |
Robert Wexler; Emily Carter; |
| 88 | Material Design Considerations for Bipolar Membranes in Energy Conversion Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will discuss our recent continuum modeling efforts to understand structure-property-performance relationships in BPMs. |
Justin Bui; Adam Weber; Alexis Bell; |
| 89 | Stable Contact Development for High-Temperature Β-Ga2O3 Device Operation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The most common ohmic contact designs have been repeatedly demonstrated to fail at even moderately elevated temperatures due to a combination of thermodynamically favorable interfacial reactions and kinetically favored diffusion processes. To address this issue, we purposefully leverage a self-limited interfacial reaction scheme by deploying an ohmic contact design (5nm Ti / 100nm Au) with an ultra-thin Ti layer that is designed to fully react, thereby eliminating thermodynamic instability and extraneous diffusion. |
Will Callahan; David Ginley; Andriy Zakutayev; Michael Sanders; Ryan O’Hayre; |
| 90 | Native Defects and Extrinsic Dopants in Ultrawide Band Gap (III)BO3 Compounds Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using first-principles calculations, we investigate the formation energetics of native point defects and possibility for extrinsic doping of candidates from this family. In this presentation we will discuss the calculated intrinsic defect chemistry, evaluate the most-suitable extrinsic dopants, and explore the trends in the semiconductor properties across this family. |
Emily Garrity; Cheng-Wei Lee; Andriy Zakutayev; Vladan Stevanovic; |
| 91 | An Emerging N-type Dopable Ternary Wide Bandgap Oxide Group: In2{Ge,Si}2O7 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our previous computational search[1] utilized density functional theory based method and validated semi-empirical models to calculate BFOM and thermal conductivity and screened for promising metal oxides. |
Cheng-Wei Lee; Emily Garrity; Andriy Zakutayev; Vladan Stevanovic; |
| 92 | Achieving Very-high Current Density with GaN Nanoscale Field Emitters Array Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will present a novel approach of self-limited electron emission to enable uniform field emission across the arrays of emitters. |
Keshab Sapkota; Gyorgy Vizkelethy; Harold Hjalmarson; George Wang; |
| 93 | How Numerical Simulations Can Advance Wide Bandgap Materials and Devices: A Case Study on The Optical Spectrum of Visible Light-emitting Diodes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we show how our combined theoretical and experimental study has helped resolve the mystery of why the color purity of InGaN LEDs degrades at high operating currents. |
Nick Pant; Xuefeng Li; Elizabeth DeJong; Daniel Feezell; Rob Armitage; Emmanouil Kioupakis; |
| 94 | Hybrid Energy Harvesting System to Improve Power Efficiency of Organic Photovoltaics in Indoor Light Sources Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We developed TENG with newly synthesized Deco-flex® with good elasticity which has a high resolution of 0.4 kPa and is sensitive enough to obtain a maximum output of 5 V and 1.34 μA. |
Hyojeong Choi; Yongju Lee; Selim Han; SWARUP BISWAS; Hyeok Kim; |
| 95 | Etching SiO2 on Si Wafers to Develop An Array of Tip Well-trench Structures for Potential Freestanding Graphene Energy Harvesting Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Freestanding graphene is so flexible it moves under the slightest influence. In this study, we use is a silicon wafer to create a stable platform on which to potentially capture this kinetic energy. |
Floyd Lancaster; Ferdinand Harerimana; Paul Thibado; |
| 96 | Efficiency of An Intermittent, Flexible Propeller Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will present a study addressing the problem of propulsion using intermittent dynamics. |
Benjamin Thiria; |
| 97 | Investigation of The Structure and Dynamics of Molten Salt LiF-NaF-UF4 Using First-principles Molecular Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we thoroughly investigated the structure and dynamics of LiF-NaF-UF4 (54.5-36.4-9.1 mol%), a candidate salt for next-generation molten salt reactors, using FPMD. |
Vitor Ferreira Grizzi; Y Z; |
| 98 | Ab Initio Study of Point Defects in Uranium Oxides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In order to see the path taken, we introduced different types of defects within the baseline UO 2 structure. |
Monica Herrera; Carlos Hernandez; Nicholas Wilson; Eduardo Montoya; Todd Lombardi; Eunja Kim; |
| 99 | Strictly Localized Basis Sets for Uranium and Plutonium Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The properties of allotropes and selected compounds of plutonium (Pu) and uranium (U) are evaluated using a first-principles approach with strictly localized basis sets as implemented in the density functional theory code SIESTA. |
Raymond Atta-Fynn; Sarah Hernandez; Roxanne Tutchton; |
| 100 | Electronic Structure and Transport Properties of [Fe(qsal)2][Ni(dmit)2] Molecular Spin Crossover Complex Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report on the electronic structure of a mixed metal spin crossover molecular complex [Fe(qsal) 2][Ni(dmit) 2]. |
Mohammad Zaz; Thilini Ekanayaka; Esha Mishra; Kayleigh McElveen; Gauthami Viswan; Jack Rodenburg; Alpha N’Diaye; David Shapiro; Rebecca Lai; Robert Streubel; Peter Dowben; |
| 101 | Investigating The Role of Interactions on The Stability of Magnetic Anisotropy in L10 Magnetic Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Hence, this study aims to elucidate how fundamental interactions such as the electron-electron interaction combined with crystal symmetry affect the magnetic anisotropy of L1 0 magnetic materials. |
Nica Jane Ferrer; Gursagar Singh; Cy Elliott; Benjamin Wieder; Gregory Fiete; Laura Lewis; |
| 102 | Breakdown of Soft Anharmonic Phonons Heralds Fast Ionic Diffusion in Lithium Argyrodite Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We identify the key degrees-of-freedom enabling fast Li diffusion as low-frequency dynamics of PS 4 3- polyanions, which are distinct from the commonly assumed "paddle-wheel" scenario. |
Jingxuan Ding; Mayanak Gupta; Carolin Rosenbach; Naresh Osti; Douglas Abernathy; Wolfgang Zeier; Olivier Delaire; |
| 103 | First-principles Study of Humboldtine As Negative Battery Electrode Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We discuss the applicability of the naturally occurring Humboldtine mineral as an anode material. |
Bernardo Barbiellini; Fatemeh Keshavarz; Vasilii Gromov; Atlas Noubir; Marius Kadek; Arun Bansil; Ekaterina Laakso; |
| 104 | Defects and Dopants in Graphene: Quantum Capacitance and Thermoelectric Properties Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By using Raman spectroscopy, electrochemistry, and thermoelectric measurements, we will show that quantum capacitance of graphene is highly sensitive to the configuration of dopants. |
Ramakrishna Podila; Shailendra Chiluwal; Bipin Sharma; Alan Rowland; |
| 105 | Biphenylene for Efficient Electrochemical Renewable Energy Conversion Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will present various strategies like vacancy creation, heterovalent doping etc. which can help in better selectivity of efficient catalysts. |
Radha Somaiya; Muhammad Sajjad; Asha Yadav; Nirpendra Singh; Aftab Alam; |
| 106 | Magnetic Spectroscopy Signatures in Hard-x-ray Photoemission of Photocatalytic Materials for Green Hydrogen Production Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we explore the predictive strategies of ensemble machine learning models for inverse modeling of experimental data and density functional theory calculations for inverse materials design. |
Tarnjit Kaur Johal; |
| 107 | First-principles Study of H2 Adsorption Mechanism on Defective MoSe2/Graphene Heterostructures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the present work, the spin-polarised density-functional theory (DFT) is applied to investigate the adsorption of hydrogen-gas molecules on six different adsorbents: (1) MoSe 2 ML with single vacancy of Mo “MoSe 2:V Mo ML”; (2) Mn-doped MoSe 2 ML at Mo/Se site “MoSe 2:Mn ML”; (3) MoSe 2:V Mo/graphene hetero-structure; and (4) MoSe 2:Mn/graphene hetero-structures. |
Wadha Al Falasi; |
| 108 | Ultralow Lattice Thermal Conductivity of Gr/h-BN Heterostructure Using Controlled Twist Engineering Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we focus on the electronic, and thermoelectric properties of the Gr/h-BN van der Waals heterostructure in the presence of various twisting angles using on the First-principles based calculations. |
Shivani Rani; Soumya Ray; |
| 109 | Nanoscale Bolometry: Pushing Sensitivity Limits of Uncooled Infrared Thermal Detectors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we discuss experimental efforts toward the realization of an uncooled bolometer with performance approaching the theoretical limit of detectivity. |
Ethan Scott; Ting Luk; Oleg Mitrofanov; Peter Sharma; Tzu-Ming Lu; Charles Harris; |
| 110 | Tin Oxide Graphene System for Law Terahertz Near Field Radiation Modulation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a graphene and hyperbolic materials introduced tin oxide (SnO2) to theoretically study gate modulation of near-field thermal radiation at law terahertz. |
Desalegn Tadesse Debu; M. Hasan Doha; Qigeng Yan; Ermias Kassaye; |
| 111 | The Role of Surface Energy in Propagation of Stress-induced Cracks in Li-intercalated Micro Hollowsphere Silicon Anodes – The Forward Lithiation Process Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, an analytical model based on the concentration-driven reaction-diffusion equation for concentration and linear elasticity has been developed to study the time-evolution of all significant stresses: radial, hoop, and hydrostatic, under the forward lithiation process, in a unified model. |
Tejveer Anand; Jayant Choudhary; Henam Sylvia Devi; Madhusudan Singh; |
| 112 | Data-driven Subcomponent Design and Engineering Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the first part of this talk, we will present various case studies, such as a multi-faceted high-throughput screening method, a query-based method utilizing material databases, and a descriptor-based materials design. |
Soo Kim; Muratahan Aykol; |
| 113 | It’s All About That Bayes: Data-driven Insights Into Energy Devices Without The Black Box Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will showcase prior and ongoing work in using Bayesian parameter estimation to extract unprecedented materials-level insights from simple, automated electrical characterization of photovoltaic devices. |
Rachel Kurchin; |
| 114 | The Materials Experiment Knowledge Graph Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We characterize the scalability of this approach, especially with respect to executing queries, illustrating the value that modern graph databases can provide to the enterprise of data-driven materials science. |
John Gregoire; Brian Rohr; Michael Statt; Santosh Suram; |
| 115 | Accelerating Energy Materials Discovery in Practice Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I review difficulties in benchmarking and achieving acceleration, and highlight our research aimed at predicting synthesis, making simulation more efficient, and developing new representations of materials. |
Linda Hung; |