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Machine Learning and Computational Modeling for Energy Materials

ORAL · L21 · ID: 355327

Presentations

  • Molecular Dynamics Modeling of Plasma Material Interactions using Machine Learned Interatomic Potentials

    ORAL

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    Presenters

    • Mary Alice Cusentino

      Sandia National Laboratories, Computational Multiscale, Sandia National Laboratories

    Authors

    • Mary Alice Cusentino

      Sandia National Laboratories, Computational Multiscale, Sandia National Laboratories

    • Mitchell Wood

      Sandia National Laboratories, Computational Multiscale, Sandia National Laboratories

    • Aidan Thompson

      Sandia National Laboratories, Computational Multiscale, Sandia National Laboratories

    View abstract →

  • Machine learning modeling of the Curie temperature for ferromagnetic intermetallics

    ORAL

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    Presenters

    • Hongbin Zhang

      Technische Universitat Darmstadt, Institut für Materialwissenschaft, Technische Universität Darmstadt

    Authors

    • Hongbin Zhang

      Technische Universitat Darmstadt, Institut für Materialwissenschaft, Technische Universität Darmstadt

    • Teng Long

      Technische Universitat Darmstadt

    • Nuno Fortunato

      Technische Universitat Darmstadt

    • Yixuan Zhang

      Technische Universitat Darmstadt

    • Oliver Gutfleisch

      Technische Universitat Darmstadt

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  • Comparison of Classical Molecular Dynamics and <i>Ab initio</i> Molecular Dynamics with Different Equilibration Methods for Modeling Solvent - Lithium Salt Systems in Lithium Air Batteries

    ORAL

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    Presenters

    • Emily Crabb

      Massachusetts Institute of Technology MIT

    Authors

    • Emily Crabb

      Massachusetts Institute of Technology MIT

    • Arthur France-Lanord

      Massachusetts Institute of Technology MIT, Materials Science And Engineering, Massachusetts Institute of Technology MIT

    • Graham Michael Leverick

      Massachusetts Institute of Technology MIT

    • Ryan Stephens

      Shell International Exploration & Production Inc.

    • Yang Shao-Horn

      Massachusetts Institute of Technology MIT

    • Jeffrey C Grossman

      Massachusetts Institute of Technology MIT, Materials Science And Engineering, Massachusetts Institute of Technology MIT

    View abstract →

  • Benchmarking SCAN functional for two-dimensional crystal structures

    ORAL

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    Presenters

    • Gracie Chaney

      Univ of Maryland-Baltimore County

    Authors

    • Gracie Chaney

      Univ of Maryland-Baltimore County

    • Daniel Wines

      Physics, University of Maryland Baltimore County, Univ of Maryland-Baltimore County

    • Jaron Kropp

      Univ of Maryland-Baltimore County, University of Maryland, Baltimore County

    • Fatih Ersan

      Physics, University of Maryland Baltimore County, Univ of Maryland-Baltimore County

    • Can Ataca

      Univ of Maryland-Baltimore County, Physics, University of Maryland Baltimore County

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  • Theoretical study on the electric-double layer formed at interlayer of transition-metal-carbide MXene by quantum-classical hybrid interface simulation

    ORAL

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    Presenters

    • Yasunobu Ando

      CD-FMat, AIST, AIST, National Institute of Advanced Industrial Science and Technology

    Authors

    • Yasunobu Ando

      CD-FMat, AIST, AIST, National Institute of Advanced Industrial Science and Technology

    • Masashi Okubo

      The University of Tokyo

    • Minoru Otani

      CD-FMat, AIST, National Institute of Advanced Industrial Science and Technology (AIST), Japan

    • Atsuo Yamada

      The University of Tokyo

    View abstract →

  • First-principles analysis of band offsets, phase stability, and alkali incorporation in (Ag,Cu)(In,Ga)Se<sub>2</sub> solar cells

    ORAL

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    Presenters

    • Kostiantyn Sopiha

      Ångström Solar Center, Division of Solid State Electronics, Uppsala University

    Authors

    • Kostiantyn Sopiha

      Ångström Solar Center, Division of Solid State Electronics, Uppsala University

    • Jes Larsen

      Ångström Solar Center, Division of Solid State Electronics, Uppsala University

    • Jan Keller

      Ångström Solar Center, Division of Solid State Electronics, Uppsala University

    • Marika Edoff

      Ångström Solar Center, Division of Solid State Electronics, Uppsala University

    • Charlotte Platzer-Björkman

      Ångström Solar Center, Division of Solid State Electronics, Uppsala University

    • Clas Persson

      Department of Physics/Centre for Materials Science and Nanotechnology, University of Oslo

    • Jonathan Scragg

      Ångström Solar Center, Division of Solid State Electronics, Uppsala University

    View abstract →

  • Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods

    ORAL

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    Presenters

    • Francesca Tavazza

      National Institute of Standards and Technology, Materials Measurement Lab, National Institute of Standards and Technology, MML, NIST

    Authors

    • Francesca Tavazza

      National Institute of Standards and Technology, Materials Measurement Lab, National Institute of Standards and Technology, MML, NIST

    • Kamal Choudhary

      Materials Measurement Lab, National Institute of Standards and Technology

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  • Electrical property dominated promising half-Heusler thermoelectrics through high-throughput material computations

    ORAL

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    Presenters

    • Shuping Guo

      Institute of Solid State Physics, Chinese Academy of Sciences

    Authors

    • Shuping Guo

      Institute of Solid State Physics, Chinese Academy of Sciences

    • Tiantian Jia

      Institute of Solid State Physics, Chinese Academy of Sciences

    • Shashwat Anand

      Northwestern University, Department of Materials Science and Engineering, Northwestern University

    • Yongsheng Zhang

      Institute of Solid State Physics, Chinese Academy of Sciences

    • Jeff Snyder

      Northwestern University, Department of Materials Science and Engineering, Northwestern University

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  • Electron-phonon scattering effects on the transport properties of ZrS<sub>2</sub> from first-principles

    ORAL

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    Presenters

    • Hitoshi Mori

      Osaka Univ

    Authors

    • Hitoshi Mori

      Osaka Univ

    • Masayuki Ochi

      Physics, Osaka University, Department of Physics, Osaka University, Osaka Univ, Osaka University

    • Kazuhiko Kuroki

      Department of Physics, Graduate School of Science, Osaka University, Department of Physics, Osaka University, Osaka Univ, Osaka University

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  • Effect of Bulk Diffusivities of Co-solvents on the Microscopic Dynamics of an Ionic Liquid

    ORAL

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    Presenters

    • Naresh C Osti

      Neutron Scattering Division, Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, Neutron Scattering Division, Oak Ridge National Laboratory

    Authors

    • Naresh C Osti

      Neutron Scattering Division, Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, Neutron Scattering Division, Oak Ridge National Laboratory

    • Ray Matsumoto

      Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235, USA, Chemical and Biomolecular Engineering, Vanderbilt University, Vanderbilt University

    • Matthew Thompson

      Chemical and Biomolecular Engineering, Vanderbilt University, Vanderbilt University

    • Peter Thomas Cummings

      Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235, USA, Chemical and Biomolecular Engineering, Vanderbilt University, Vanderbilt University

    • Madhusudan Tyagi

      Neutron-Condensed Matter Science Group, National Institute of Standards and Technology, Center for Neutron Research, NIST, NIST Center for Neutron Research, National Institute of Standards and Technology, NIST Center for Neutron Research, National Institute of Standards & Technology, National Institute of Standards and Technology, NIST Center for Neutron Research

    • Eugene Mamontov

      Neutron Scattering Division, Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, Oak Ridge National Laboratory, Neutron Scattering Division, Oak Ridge National Laboratory, Neutron Scattering Division, Neutron Sciences Directorate, Oak Ridge National Laboratory

    View abstract →