Highlights of Energy Research and Applications (GERA) Talks @ APS 2022 March Meeting
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TABLE 1: Highlights of Energy Research and Applications (GERA) Talks @ APS 2022 March Meeting
Paper | Author(s) | |
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1 | Fuel Agnostic Heavy Duty Engines for A Decarbonized Future Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: TBD … |
Julie Blumreiter; |
2 | Expediting Fusion Energy Development Via Sheared-Flow-Stabilized Z-Pinches and Liquid Metal Walls Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: Zap Energy Inc. (ZEI) is on the path to commercialization of a sheared-flow-stabilized (SFS) Z-Pinch plasma discharge fusion system. The SFS Z-pinch concept, developed at the … |
Clemente Parga; |
3 | The High Magnetic Field Path to Fusion Energy Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: This talk will place the high-field tokamak path in context of the greater fusion ecosystem, lay out the physics basis for the high-field path, and describe the challenges to taking the next steps. |
Dan Brunner; |
4 | Decarbonization of The Electricity Generation Mix – An Introduction Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: TBD … |
Luigi Ciavarella; |
5 | Nanotech-Enabled New Energy Storage Paradigm: High Energy Density Pumpable Liquid Battery Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: To this end, in this talk we would like to present recent advancements in our innovative approach to energy storage that we have been developing at Influit Energy over the last decade. |
Elena Timofeeva ; John Katsoudas ; Carlo Segre; |
6 | Materials, Optics, and Thermodynamics of Ultra-high Temperature Thermophotovoltaic Device Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, I will describe our recent work using ultra-high melting point materials for the emitter that can enable high efficiency TPV through the design of custom emitters that can operate at temperatures above 1500C. |
Jeremy Munday; |
7 | Thickness Dependent Thermal Conductivity of Zinc Selenide (ZnSe) – A Combined Frequency Domain Thermoreflectance and First Principles Study Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this study, we are reporting the length dependence thermal conductivity( k) of zinc-blende Zinc-Selenide (ZnSe) between 10 nm and 10000 nm. |
Roshan Sameer Annam ; Rajmohan Muthaiah ; Jivtesh Garg; |
8 | Electronic Topological Transition As A Route to Improve Thermoelectric Performance in Bi0.5Sb1.5Te3 Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here we examine whether the figure of merit of this model system can be further enhanced through some external parameter. |
Fengxian Bai ; Jun Mao ; Qian Zhang ; Xiao-Jia Chen; |
9 | Silicon: A Revenant Thermoelectric Material for Energy Autonomous Integrated Circuits Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We report on Si-based µTEGs fabricated on a standard Si IC process line. |
Mark Lee ; Ruchika Dhawan ; Gangyi Hu ; Hari Panthi ; Hal Edwards; |
10 | Full Experimental Seebeck Tensor Characterization for (p × N)-Type Transverse Thermoelectrics Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, we report results for an all-in-one measurement set-up for measuring the full Seebeck tensor on one sample with a custom-made apparatus. |
Juncen Li ; Matthew Grayson ; Mercouri Kanatzidis; |
11 | Evaluating The Index of Refraction of Thin Films at High Temperatures for Thermophotovoltaic Emitters Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we characterize the index of refraction of various metals and dielectrics at high temperatures. |
Mariama Rebello ; Margaret Duncan ; Tao Gong ; M Hossain ; Scott McCormack ; S Ness ; Marina Leite ; Jeremy Munday; |
12 | Towards Thermoelectric Weaves: Thermal Conductivity of Bi2Te3 Ribbons Using The Suspended 3ω Method Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: To that end, we measured the thermal conductivity of thin p-type Bi 2Te 3 ribbons using the suspended 3ω method. |
Lawrence Rhoads ; Xueting Yan ; Juncen Li ; Thomas Douglas ; Matthew Grayson; |
13 | KMgBi: A Highly Efficient Quasi-2D Thermoelectric Material Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, we present a first principles study of KMgBi which is a promising candidate for thermoelectric(TE) applications. |
Bhawna Sahni ; Vikram Vikram ; Aftab Alam; |
14 | Topological Phase and Thermoelectric Properties of Bialkali Bismuthide Compounds (Na, K)2RbBi from First-principles Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: The relaxation times are calculated using the deformation potential theory to obtain the electronic thermal and electrical conductivity. |
Shahram Yalameha ; Zahra Nourbakhsh ; Ali Ramazani ; Daryoosh Vashaee; |
15 | Identification of The Soft Mode in Na Doped PbTe Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, from Raman scattering, specific heat, thermoelectric transport, as well as Hall effect measurements, a systematic experimental work on p-type Na-PbTe is presented. |
Lan Yu ; Jia-Wei Hu ; Zi-Yu Cao ; Zhifeng Ren ; Xiao-Jia Chen; |
16 | Ab Initio Study of The Discharge Mechanism of CuO Cathodes Modified with Bi2O3 in Zn/CuO Batteries Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We apply ab initio methods based on density functional theory to study the mechanism of interaction of Bi 2O 3 additives with the CuO cathode material. |
Krishna Acharya ; Nirajan Paudel ; Birendra Magar ; Timothy Lambert ; Igor Vasiliev; |
17 | Mapping Ion Hopping in Li Super-Ionic Conductors Onto Models of Frustrated Magnetism Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this paper, we explore the connection between ion transport and frustration using two models inspired by the field of frustrated magnetism, a lattice Coulomb gas model and a soft density model. |
MABRUR AHMED ; Yifei Mo ; Michael Lawler; |
18 | Kirchhoff Thermal Radiation Law Violation Via Resonant Absorption in Hybrid Magneto-Optic InAs Guided-Mode-Resonator Structure Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Using an Otto scattering configuration, we observe the nonreciprocal absorptive/emissive behavior as a function of magnetic field and scattering angle in the long-wavelength infrared region. |
Komron Shayegan ; Bo Zhao ; Yonghwi Kim ; Shanhui Fan ; Harry Atwater; |
19 | Metal Halide Perovskites: Halide Segregation and Atomic Microstructure Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We have investigated how the optoelectronic properties of hybrid perovskites are governed by their nanostructure. |
Laura Herz; |
20 | Dynamics of Water in Metal Ion Intercalated Graphene Oxide Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In the talk, we would like to present how the presence of three different cations (structure former, Na+, structure "destroyer", Cs+ and a "intermediate" ion, K+) will affect the interlayer and intra-layer diffusion and viscosity of water in GO. |
Gobin Acharya ; Peter Hoffmann ; Madhusudan Tyagi; |
21 | Ionic Structure and Decay Length in Highly Concentrated Confined Electrolytes Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Under dilute electrolyte conditions, Debye-Huckel theory predicts that the characteristic decay length scales inversely with the square root of the electrolyte concentration. |
Nasim Anousheh ; Francisco Solis ; Vikram Jadhao; |
22 | Frequency Dependence of Ionic Conductivity in Large-Scale Simulations of Concentrated Electrolytes Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: To address this limitation, we investigate the frequency response of concentrated electrolytes using large scale Brownian dynamics simulations coupled with Poisson’s equation. |
Emily Krucker-Velasquez ; James Swan; |
23 | Effect of A Structure Breaking Salt on The Mobility of Nanoconfined Water Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, using quasielastic neutron scattering technique, we have investigated the effect of confinement in 3 nm silica pores on water diffusivity in aqueous solutions of archetypical structure-making (kosmotrope) NaCl and structure-breaking (chaotrope) KCl salts, up to 1.0 M in concentration. |
Naresh Osti ; Bishnu Thapaliya ; Madhusudan Tyagi ; Sheng Dai ; Eugene Mamontov; |
24 | Effects of Alkali Ion Dopants on The Diffusion Mechanisms and Thermal Stabilities of Imidazolium-based Organic Ionic Plastic Crystal Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we perform molecular dynamics simulations to investigate the effects of alkali ion-doping on the melting temperatures and the translational diffusion of ions in OIPCs. |
Chung Bin Park ; Bong June Sung; |
25 | Chemical Manipulaiton of Polymer Structure of Composite Polymer Electrolytes Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We find that ion transport maximizes for low %wt. |
Ernesto Marinero ; Juan Carlos Verduzco ; Alejandro Strachan ; Sebastian Calderon ; Jeffrey Youngblood ; Alexander Wei; |
26 | In-Depth Study of Magnetic and Thermoelectric Properties of Gadolinium Offers Insight Toward New Spin and Quantum Driven Thermoelectric Materials Design Strategies Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Magneto-thermopower measurements at higher temperatures reveal positive magnon-drag thermopower and a negative diffusion contribution. |
Michael Hall ; Daryoosh Vashaee ; Md Mobarak Hossain Polash; |
27 | Spin Fluctuation: A New Route for Enhancing ZT in Thermoelectrics Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: Spin fluctuations (SF) have already shown improving thermopower, but enhancing thermoelectric figure-of-merit (zT) has not been reported until now. We evidence remarkable zT … |
Md Mobarak Hossain Polash ; Daryoosh Vashaee; |
28 | Energy Conversion with Active Dipoles Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: This work gives a formal meaning to the electric vector potential that defines the etectric geometric phase, and determines that a permanent polarization output voltage has both a scalar and vector potential component, which must be considered to fully describe the nature of an active electric dipole. |
Michael Tobar ; Maxim Goryachev ; Raymond Chiao; |
29 | First Theoretical Triboelectric Series Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, we introduce the rigorously formulated theoretical triboelectric series based on the thermoelectric effect. |
Euicheol Shin ; Jae-Hyeon Ko ; Ho-Ki Lyeo ; Yong-Hyun Kim; |
30 | GERA Business Meeting Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: GERA Business Meeting Tuesday, March 15, 2022 6:15pm- 7:15pm … |
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31 | Ab Initio Studies of The Electrochemical Properties of Zn and ZnO in Rechargeable Zn/MnO2 Batteries Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We apply ab initio computational methods based on density functional theory to study the structural and electrochemical properties of Zn and ZnO in rechargeable Zn/MnO 2 batteries. |
Birendra Ale Magar ; Nirajan Paudel ; Timothy Lambert ; Igor Vasiliev; |
32 | Magnetic Structure, Mechanical Stability and Thermoelectric Properties of Quaternary Heusler Alloys: First-principles Calculations Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: First-principal calculations were performed to investigate the structural, thermodynamic, dynamical, mechanical, electronic, magnetic, and thermoelectric (TE) properties of … |
Hind Alqurashi ; Bothina Hamad; |
33 | Origin of Rashba Spin Splitting and Strain Tunability in Ferroelectric Bulk CsPbF3 Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We find there is no out-of-plane spin component indicating that the Rashba splitting dominates over Dresselhaus splitting. |
Preeti Bhumla ; Saswata Bhattacharya; |
34 | Development of A Universal Machine Learning Descriptor from Density Functional Theory Data of Ion Adsorption and Diffusion Properties on Sulfer-functionalized MXenes for Battery Applicatations Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we developed a database of adsorption energy and diffusion barriers for various adatoms (Li, Ca, Mg, Na, Al, and Zn) on nine M 2CS 2 monolayers (M: Cr, Hf, Mo, Nb, Ta, Ti, B, W, Zr). |
Gracie Chaney ; Akram Ibrahim ; Deniz Cakir ; Can Ataca; |
35 | Predicting Lithium Transport Mechanisms Using Solvent Metrics With Experimentally-Validated Classical Molecular Dynamics Simulations Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Our goal in this work is to develop solvent metrics based on easily measured solvent properties that can be used to predict the microscopic lithium transport behavior in the solvent. |
Emily Crabb ; Graham Leverick ; Ryan Stephens ; Yang Shao-Horn ; Jeffrey Grossman; |
36 | Thermoelectric Properties of Ternary Zintl-phase XAgP (X= Sr, Ag) Compounds Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we examine the ABC-type compounds resulting from the combination of elements belonging to groups 2, 11, and 15 of the periodic table. |
Rakshanda Dhawan ; Hem Kandpal ; Tashi Nautiyal; |
37 | Multi-mechanistic Strategies for Novel Solid Electrolytes with Superior Properties Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We show that the atomic-level interactions that govern the fast-ion conduction can be optimized by incorporating polyanion dynamics, non-stoichiometry, point defects and strong ionic correlations. |
Hong Fang ; Purusottam Jena; |
38 | Simulating Streaming Current Output of Water Evaporation Driven Carbon Nanogenerator Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We present a multiphysics simulation of power generation by water evaporation in a nanostructured porous film generator. |
Lassi Hällström ; Tomi Koskinen ; Camilla Tossi ; Taneli Juntunen ; Ilkka Tittonen; |
39 | Se and Te Interstitial Diffusion in CdTe and CdSe Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: Recent progress in the development of CdTe solar cells has involved the use of CdTe absorber layers combined with CdSe and/or CdSeTe layers. One area of particular interest is the … |
Sameer Hamadna ; Jacques Amar; |
40 | Exploring Low Lattice Thermal Conductivity Materials Using Chemical Bonding Principles Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, we present an effective strategy of weakening interatomic interactions and therefore suppressing lattice thermal conductivity based on chemical bonding principles and develop a high-efficiency approach of discovering low κ L materials by screening the local coordination environments of crystalline compounds. |
Jiangang He ; Yi Xia ; Wenwen Li ; Koushik Pal ; Yizhou Zhu ; Mercouri Kanatzidis ; Christopher Wolverton; |
41 | Vacancy Assisted Oxygen Redox Stability in Na-cathode Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we utilize ground state and excited state calculation to determine the redox mechanism of different sodium-based cathode material and investigate how defect structures can impact the stability of different cathode materials. |
Kuan H Hsu; |
42 | Theoretical Insights of Excitonic Effect in Lead Bromide Perovskites Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We have systematically applied several state-of-the-art advanced first-principles based methodologies, viz., hybrid density functional theory combined with Spin–Orbit Coupling (SOC), Many Body Perturabtion Theory (MBPT), model-BSE, Wannier–Mott, and Density Functional Perturbation Theory (DFPT) approaches, to understand the excitonic properties by taking a prototypical model system of lead bromide perovskites, viz., APbBr 3 [A=CH 3NH 3 + (MA), HC(NH 2) 2 + (FA), Cs +]. |
Manjari Jain ; Saswata Bhattacharya; |
43 | Tuning Ionic Conductivity and Stability of Li10SnP2S12 Solid-State Electrolyte Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: The systematic study of compositional variation, phase stability, defects chemistry, and the impact on ionic conductivity is performed. |
Santosh KC ; Dirar Mashaleh; |
44 | Kinetics of CdTe(100) Sublimation Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here we present the results of accelerated molecular dynamics simulations of Cd atom, Te atom, and Te 2 dimer desorption for a variety of different configurations of the Cd-terminated and Te-terminated (100) surface which we have used to obtain key barriers and prefactors. |
Indiras Khatri ; Jacques Amar; |
45 | Ab Initio Study of Cs-containing Uranium Oxides Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: DFT is a tool used to investigate the ground state of an atomic system and is utilized in this research. |
Eunja Kim ; Eduardo Montoya; |
46 | Li Doping Effects on The Electronic Conductivity of WTe2 for Energy Storage Devices: An Ab Initio Investigation Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, we employ ab initio density functional theory (DFT) and GW calculations to carefully examine the electronic structure of pristine and Li-doped bulk WTe 2 to evaluate their applicability as electrodes in energy-storage devices, and the corresponding role of Li doping in the modification of its electronic bandstructure. |
Aakash Kumar ; Diana Qiu; |
47 | First-principles Study of Intra- and Inter-valley Scattering in Thermoelectric Materials Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: A major goal of thermoelectric (TE) research is to develop materials with improved efficiencies. |
Jesse Maassen ; Vahid Askarpour; |
48 | Predicting Trends in The Bond Structure and Electronic Properties of Mixed-Transition-Metal Strontium Oxide Perovskites Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: Solar radiation, the most abundant energy resource on Earth, can be converted to electricity using photovoltaic panels. For electrons to reach the absorber material, the top … |
Francisco Marques dos Santos Vieira ; Ismaila Dabo ; Iurii Timrov ; Matteo Cococcioni; |
49 | Descriptors to Identify Asymmetric Conduction Bipolar Materials with Ultra-high Thermoelectric Power Factors Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Using both advanced electronic Boltzmann transport calculations for realistic bandstructures as well as simplified parabolic electronic bands, including all relevant energy dependencies of scattering rates, we develop a series of descriptors which can guide machine learning studies in identifying such classes of materials with extraordinary power factors at nearly undoped conditions. |
Neophytos Neophytou ; Patrizio Graziosi; |
50 | Solid-liquid Structure of Cu2S: Theoretical Acanthite-like Model for Electronic and Transport Properties Investigations Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, using a theoretical model called the acanthite-like phase, we confirm the appearance of electronic structure with the indirect bandgap as observed experimentally before [3]. |
Ho Ngoc Nam ; Katsuhiro Suzuki ; Tien Quang Nguyen ; Akira Masago ; Hikari Shinya ; Tetsuya Fukushima ; Kazunori Sato; |
51 | Microscopic Mechanism of Unusual Lattice Thermal Transport in TlInTe2: Roles of Anharmonic Renormalization and Wave-like Tunneling of Phonons Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, we investigate the microscopic mechanism of the ultralow-κ l in TlInTe 2 using an advanced theory of lattice heat transport that considers contributions arising from the particle-like propagation as well as wave-like tunneling of phonons. |
Koushik Pal ; Yi Xia ; Christopher Wolverton; |
52 | First-Principles Study of The Surface Properties of ZnO Anode Material in Rechargeable Zn/MnO2 Batteries Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We apply ab initio density functional computational methods to investigate the mechanisms of defect formation in the bulk and on the surface of ZnO. |
Nirajan Paudel ; Birendra Magar ; Krishna Acharya ; Timothy Lambert ; Igor Vasiliev; |
53 | The Interaction of Lithium with A Monolayer of Graphene Monoxide Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Analysis of the band structure and density of states show that the Li donates a large fraction of its valence electron to GmO, although there is also the formation of covalent Li-O bonds, thus facilitating the formation of Li + ions when leaving the GmO monolayer. |
Danylo Radevych ; Marija Gajdardziska-Josifovska ; Carol Hirschmugl ; Michael Weinert; |
54 | Deep Learning Method to Accelerate Discovery of Effective Doping in Sr1-xRxFe1-yMyO3-δ Oxygen Carriers for Chemical Looping Air Separation Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In the current work, the dopant chemical space in Sr 1-xR xFe 1-yM yO 3-δ (R= La, K, Rb, Cs, Ca, Ba, Pd, Cu, Ag, Au, Cd, Hg, Tl, Pb, M= Co, Ni, Mn, Mo, Ti, Cu, Zn, x, y = 0, 0.125, 0.25, 0.375, 0.5, and δ = 0, 0.0625) is systematically explored using density functional theory (DFT) computations in combination with machine learning (ML) methods. |
Ali Ramazani ; Eric Popczun ; Sittichai Natesakhawat ; Jonathan Lekse ; Yuhua Duan; |
55 | Rashba Spin-Splitting and Anomalous Spin Textures in The Bulk Ferroelectric Oxide Perovskite KIO3 Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In search of new ferroelectric Rashba semiconductors, here we present ferroelectric oxide perovskite KIO 3, where the presence of heavy element (I), significant SOC and inversion asymmetric nature induce interesting band splitting. |
Sajjan Sheoran ; Saswata Bhattacharya; |
56 | Estimation of The Binary Interaction Parameters of The ANRTL Model Using Molecular Simulations Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this study, we follow a similar approach to estimate the binary interaction parameters for a pair of adsorbate molecules in zeolites and MOFs using Monte Carlo and Molecular Dynamics Simulations. |
Rajasi Shukre ; Rajesh Khare ; Chau-Chyun Chen; |
57 | Thermoelectric Behaviour of CuFeS2 from DFT Simulations Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We will present a density functional theory (DFT) study of the electronic structure and thermoelectric behaviour of CuFeS 2. |
Vikram Vikram ; Frances Towers-Tompkins ; Sahil Tippireddy ; Anthony Powell ; Umesh Waghmare ; Ricardo Grau-Crespo; |
58 | Modeling Li Dendrite Formation in All-solid-state Lithium-ion Batteries Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We present a 3D meso-scale model of ASS LIBs using the Lattice Boltzmann Method(LBM) that incorporates ion transport in the SSEs based on the Nernst-Planck equation and reaction kinetics at the electrode/electrolyte interface using modified Butler-Volmer equation. |
Zhuolin Xia ; Dilip Gersappe; |
59 | Novel Two Dimensional MA2N4 (M=transition Metal, A=Si, Ge) Materials for Renewable Energy Applications Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In the present work, based on first-principles calculations we explored members of the recently proposed new two-dimensional MA 2Z 4 (M=Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W; A= Si, Ge) family and classified them for different applications. |
Asha Yadav; |
60 | Stability Limits and Mechanical Behaviors of Methane Gas Hydrates for Use in Greenhouse Gas Mitigation Technologies Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: This contribution will present the pressure stability limits of monocrystal defect-free methane gas hydrates, using accurate density functional theory (DFT) to simulate the hydrate’s performance under varying pressure. |
Xiaodan Zhu ; Alejandro Rey ; Phillip Servio; |
61 | Stable Salt Hydrate Phase Change Materials for Thermal Energy Storage Applications Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: To mitigate the dependency on fossil fuels and their contribution to the greenhouse effect, numerous research efforts have been channeled towards the development and utilization … |
Damilola Akamo ; Orlando Rios ; Kyle Gluesenkamp ; Jason Hirschey ; Tim Laclair ; Navin Kumar ; Yuzhan Li ; Tugba Turnaoglu ; Monojoy Goswami; |
62 | Superior Electrochemical Capacitive Performance of Supercapacitors Based on Pristine Cu3(HAB)2 MOFs Electrodes Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Herein, we use pristine copper hexaaminobenzene Cu 3(HAB) 2 for the fabrication of supercapacitors’ electrodes. |
Fatima Amir; |
63 | Dynamics of Non-equilibrium Nanostructure in A Proton-conducting Ceramic Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We achieve this by applying coherent X-ray diffraction to a BaZr0.8Y0.2O3-d sintered pellet to image in-situ three-dimensional nanostructure inside the constituent grains in a humid nitrogen atmosphere. |
Oleg Gorobtsov ; Yumeng Song ; Kevin Fritz ; Daniel Weinstock ; Yifei Sun ; Dina Sheyfer ; Wonsuk Cha ; Jin Suntivich ; Andrej Singer; |
64 | Properties of Single and Double Layer V2O5 Polymorphs from First Principles Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We provide such understanding by employing density functional theory (DFT) calculations based on hybrid functionals, with an explicit inclusion of van der Waals interactions. |
Sakthi Kasthurirengan ; Hartwin Peelaers; |
65 | Gas Hydrate Thermal and Interfacial Properties for Gas Capture and Storage Via Atomistic-Molecular Dynamics Simulations Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: The constant volume and constant pressure heat capacity, the thermal expansion coefficient, and the Grüneisen parameter of ice and carbon dioxide, ethane, methane, and empty sI gas hydrates were calculated using density functional theory as implemented in the Vienna ab Initio Simulation Package and phonon theory as implemented in Phonopy. |
Samuel Mathews ; Alejandro Rey ; Phillip Servio; |
66 | Probing Ion-transport Mechansim in Lithium Based Antiperovskite Solid-electrolytes Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, we seek to disentangle the coupled effect of structural stability induced by hydroxide-oxide substitution and halide mixing from Li-ion transport, by following proton and halide correlation dynamics with Li hopping. |
Jagjit Nanda ; Purusottam Jena ; Robert Sacci ; Hong Fang ; Kee Sung Han ; Vijayakumar Murugesan; |
67 | Studying Strain Evolution of Platinum Nanograins Using Nanopipette Electrochemical Cell Combined with X-ray Bragg Coherent Diffraction Imaging Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: To address this challenge, we demonstrate a new approach that combines a nanopipette electrochemical cell with three-dimensional X-ray Bragg Coherent Diffractive Imaging (BCDI) to study how strain in a single Pt grain evolves in response to applied potential. |
Dina Sheyfer ; Rain Mariano ; Tomoya Kawaguchi ; Wonsuk Cha ; Ross Harder ; Matthew Kanan ; Stephan Hruszkewycz ; Hoydoo You ; Matthew Highland; |
68 | Photodeposition of Catalyst Nanoparticles for Solar Photoelectrochemical Reactions: A Sustainable Fabrication Technique Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In the present research, gold, platinum and ruthenium dioxide have been photodeposited on titanium dioxide thin films, while ruthenium dioxide has been photodeposited on hematite. |
Camilla Tossi ; Aadesh Singh ; Shihan Zhao ; Ilkka Tittonen; |
69 | Reliable, Neutral-color, Semi-transparent Organic Photovoltaics for Power Generating Widows Applications Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we optically design an NFA-based ST-OPV for neutral-color, high efficiency, and long operational stability. |
Hafiz Sheriff ; Yongxi Li ; Stephen Forrest; |
70 | Impact of Coulomb Scattering on Argon Plasma Based Thermionic Converter Performance Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work the impact of Coulomb collisions in such devices were studied as a function of the relative electrical potential between the electrodes, with higher fidelity through the use of a fully kinetic approach (PIC) which revealed that earlier reports overestimated the negative impact of Coulomb collisions around the flat-band potential. |
Roelof Groenewald; |
71 | First-principles Simulations of Catalytic Systems for Hydrogen Production Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In order to assist the design of new catalytic systems, we perform first-principles density functional theory (DFT) calculations of the electronic structure of several catalysts and attempt to predict their efficiency for HER. |
Samuel Lemay ; Gabriel Antonius; |
72 | Ab Initio Simulation of The Hydrogen Absorption of M-Mg-Ni Metal Hydride Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We aim to accurately predict the energy of absorption, the desorption temperature and the location of absorption sites. |
Olivier Nadeau ; Gabriel Antonius; |
73 | Effect of Substrate-Induced Lattice Strain on The Electrochemical Properties of Pulsed Laser Deposited Nickel Oxide Thin Film Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, the influence of substrate-induced strain on the electrocatalytic properties of nickel oxide (NiO) films toward the hydrogen evolution reaction (HER) is studied. |
Jacob Som ; Jonghyun Choi ; Svitlana Fialkova ; Ram Gupta ; Dhananjay Kumar; |
74 | Advancing Nano- and Quantum Photonics with Machine Learning Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, we discuss photonic design approaches and emerging material platforms for showcasing machine-learning-assisted topology optimization for optical metasurface designs with applications in thermophotovoltaics, reflective optics, and lightsail technology. |
Alexandra Boltasseva; |
75 | Chemical Stability of Perovskite Semiconductors: Kinetics of Degradation and Machine Learning Models of Device Lifetime Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: The presentation will cover recent experiments that have determined the dominant degradation mechanism, developed quantitative kinetic rate laws, and demonstrated machine learning models that utilize the kinetic expressions are capable of forecasting device lifetime. |
Hugh Hillhouse; |
76 | Electrochemical CO2 Reduction Reaction in Transition Metal Sputtered Thin Films Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we report that electrocatalytic activity of transition metals for electrochemical conversion of CO 2. |
Brianna Barbee ; Baleeswaraiah Muchharla ; Praveen Malali ; Wei Cao ; Hani E. Elsayed-Ali ; Adetayo Adedeji ; Abdennaceur Karoui ; Kishor Kumar Sadasivuni ; Bijandra Kumar; |
77 | Degradation Mechanisms of GaN HEMTs Terahertz Sources Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: This review discusses terahertz emission based on Dyakonov-Shur instability to investigate possible device-induced degradation. |
ikram zdeg ; Abdelouahed El Fatimy ; Anouar Belhboub; |
78 | Theoretical Study of Tritium Diffusion and Formation from Bulk and Defective Surface of Γ-LiAlO2 Pellets Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: For TPBARs to enable effective tritium production in PWRs, we investigated the 3H diffusion pathways in the bulk and surface of γ-LiAlO 2 with different concentrations of lithium defects. |
Yuhua Duan ; Ting Jia ; Hari Paudel ; David Senor; |
79 | Short-range Order in Group-IV Binary Alloys and Non-universal Deviations from Vegard’s Law Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, we show the short-range order (SRO) that we recently discovered in GeSn 1 and SiSn 2 alloys plays an important role in their structural properties. |
Shunda Chen ; Xiaochen Jin ; Wanyu Zhao ; Tianshu Li; |
80 | Oxygen States in Highly Oxidized Oxides: Battery Cathodes at High Voltages Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this presentation, we will discuss the importance of understanding and controlling the oxygen states in such highly oxidized oxide cathodes. |
Wanli Yang; |
81 | Spatially Resolved Potential and Li-Ion Distributions Reveal Performance-Limiting Regions in Solid-State Batteries Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, we combine two operando methods, Kelvin probe force microscopy (KPFM) and neutron depth profiling (NDP), to identify the rate-limiting interface in operating Si-LiPON-LiCoO 2 solid-state batteries by mapping the contact potential difference (CPD) and the corresponding Li distributions. |
Michael Swift ; Elliot Fuller ; Evgheni Strelcov ; Jamie Weaver ; Joshua Sugar ; Andrei Kolmakov ; Nikolai Zhitenev ; Jabez McClelland ; Yue Qi ; Joseph Dura ; Albert Talin; |
82 | Expanded Graphite/Paraffin Composite Phase Change Materials: Effect of Solvent and Ultrasonication on Thermal Properties Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: The present work focuses on enhancing the thermal conductivity of Paraffin based PCMs with the use of EG via various preparation techniques. |
Avinash Nayal; |
83 | Recycling of Ceramics–Salt Electrolytes Using Cold-Sintering Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Herein, we developed a sustainable recycling strategy that enables direct regeneration of ceramics–salt solid-state electrolytes, Li 1+x+yAl xTi 2−xSi yP 3−yO 12 (LATP) with bis(trifluoromethanesulfonyl)imide (LiTFSI) salts. |
Yi-Chen Lan ; Enrique Gomez; |
84 | Direct Detection of Na+ Diffusion Dynamics in Na2Ni2TeO6 Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Despite their weak interaction with matter, neutrons have a particular advantage in the study of diffusive dynamics in that their quasielastic scattering provides a direct probe on length scales comparable to interatomic spacings and time scales typical for diffusive relaxation times. |
Thomas Heitmann ; Nathan Episcopo ; Naresh Osti ; Harikrishnan Nair; |
85 | Effect of Post- Production Thermal Treatment on Electrochemical Energy Storage Properties of Single-Walled Carbon Nanotubes Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this study, we will present our investigations on the effect of heat treatment on the electrical charge storage capacity of Single-Walled Carbon Nanotubes (SWCNTs) synthesized using direct decomposition of Ferrocene. |
RANA ALKHALDI ; Narges Asefifeyzabadi ; Thushani De Silva ; Prasanna Patil ; Robinson Karunanithy ; Mohtashim Shamsi ; Poopalasingam S Sivakumar ; Saikat Talapatra; |