Emerging Trends in Molecular Dynamics Simulations and Machine Learning IV

Presentations

• Understanding Materials Responses under Dynamic Compression from Molecular Dynamics Simulation

  ORAL · Invited

  March 6, 2024, 4:00 PM – March 6, 2024, 4:36 PM

  Presenters

  • Huy Pham

    Lawrence Livermore National Laboratory

  Authors

  • Huy Pham

    Lawrence Livermore National Laboratory

  • Nir Goldman

    Lawrence Livermore Natl Lab

  • Laurence E Fried

    Lawrence Livermore Natl Lab, Lawrence Livermore National Laboratory

  • Jonathan L Belof

    Lawrence Livermore National Laboratory

  View abstract →

• Modeling coarse-grained lattice dynamics with ab initio generalized Langevin equation

  ORAL

  March 6, 2024, 4:36 PM – March 6, 2024, 4:48 PM

  Publication: Xie, P., Car, R. and E, W., Ab Initio Generalized Langevin Equation. (Under Review)

  Presenters

  • Pinchen Xie

    Princeton University

  Authors

  • Pinchen Xie

    Princeton University

  • Roberto Car

    Princeton University

  • Weinan E

    AI for Science Institute, Beijing

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• Multi-fidelity Approach to Data Efficient Construction of Graph Neural Network Interatomic Potentials

  ORAL

  March 6, 2024, 4:48 PM – March 6, 2024, 5:00 PM

  Publication: Data-Efficient Construction of High Fidelity Graph Neural Network Interatomic Potentials (In Preparation)

  Presenters

  • Tsz Wai Ko

    Department of NanoEngineering, University of California, San Diego, , La Jolla, California 92093-0448, United States

  Authors

  • Tsz Wai Ko

    Department of NanoEngineering, University of California, San Diego, , La Jolla, California 92093-0448, United States

  • Shyue Ping Ong

    Department of NanoEngineering, University of California, San Diego, La Jolla, California 92093-0448, United States

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• Nanoindentation study of yttria stabilized zirconia using molecular dynamics simulations

  ORAL

  March 6, 2024, 5:00 PM – March 6, 2024, 5:12 PM

  Presenters

  • Yiyang Du

    University of Cincinnati

  Authors

  • Woo Kyun Kim

    University Of Cincinnati

  • Yiyang Du

    University of Cincinnati

  • Dalei Xi

    University of Cincinnati

  • Aditya Nagaraj

    University of Wisconsin

  • Suk Bum Kwon

    University of Wisconsin

  • Dae Nyoung Kim

    University of Wisconsin

  • Rui Liang

    University of Wisconsin

  • Sangkee Min

    University of Wisconsin, rliang32@wisc.edu

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• Uncovering Fast Solid-Acid Proton Conductors Based on Dynamics of Polyanion Groups and Proton Bonding Strength

  ORAL · Invited

  March 6, 2024, 5:12 PM – March 6, 2024, 5:48 PM

  Presenters

  • Bilge Yildiz

    Massachusetts Institute of Technology MI

  Authors

  • Bilge Yildiz

    Massachusetts Institute of Technology MI

  • Ju Li

    Massachusetts Institute of Technology

  • Sossina M Haile

    Northwestern University

  • Konstantin Klyukin

    Massachusetts Institute of Technology MIT

  • Pjotrs Zguns

    Massachusetts Institute of Technology

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• Opportunities for high-throughput discovery in the synthesis and characterization of 2D monolayers, moiré materials, and synthetic van der Waals solids

  ORAL · Invited

  March 6, 2024, 5:48 PM – March 6, 2024, 6:24 PM

  Presenters

  • Andrew J Mannix

    Stanford University

  Authors

  • Andrew J Mannix

    Stanford University

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• First-Principles Studies of Hydrogen Diffusion Mechanisms in FCC Metals: Al and Cu as Case Studies

  ORAL

  March 6, 2024, 6:24 PM – March 6, 2024, 6:36 PM

  Presenters

  • Ahmed Karkash

    Texas Tech University

  Authors

  • Ahmed Karkash

    Texas Tech University

  • Robert C Albers

    Los Alamos Natl Lab

  • Avadh B Saxena

    Los Alamos National Laboratory

  • Mahdi Sanati

    Texas Tech Univ

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• Title:Oral: Hyperoptimization insight for computational morphogenesis

  ORAL

  March 6, 2024, 6:36 PM – March 6, 2024, 6:48 PM

  Presenters

  • Hazhir Aliahmadi

    Queen's University

  Authors

  • Hazhir Aliahmadi

    Queen's University

  • Ruben Perez

    Royal Military College of Canada

  • Greg Van Anders

    Queen's University

  View abstract →