Molecular Dynamics-Driven Property Predictions

Presentations

• Phase behavior of super-ionic water at planetary conditions.

  ORAL · Invited

  July 15, 2022, 9:15 AM – July 15, 2022, 9:45 AM

  Publication: https://www.nature.com/articles/s41567-021-01334-9
  

  Presenters

  • Sebastien Hamel

    • Lawrence Livermore Natl Lab

  Authors

  • Sebastien Hamel

    • Lawrence Livermore Natl Lab

  View abstract →

• Non-perturbation electron-vibration interaction simulations of quantum effects in phase transitions under high pressure

  ORAL

  July 15, 2022, 9:45 AM – July 15, 2022, 10:00 AM

  Presenters

  • Anguang Hu

  Authors

  • Anguang Hu

  View abstract →

• Prediction of crystalline structure and properties of nitryl cyanide solids at high pressure.

  ORAL

  July 15, 2022, 10:00 AM – July 15, 2022, 10:15 AM

  Presenters

  • Iskander G Batyrev

    • DEVCOM Army Research Lab

  Authors

  • Iskander G Batyrev

    • DEVCOM Army Research Lab

  • Jonnathan C Bennion

    • DEVCOM Army Research Lab

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• Many-Body Mechanochemistry Simulations: Exploring the initial events inside a hotspot

  ORAL

  July 15, 2022, 10:15 AM – July 15, 2022, 10:30 AM

  Presenters

  • Brenden W Hamilton

    • Purdue University

  Authors

  • Brenden W Hamilton

    • Purdue University

  • Alejandro H Strachan

    • Purdue University

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• Modeling Decomposition of Energetically Functionalized Dodecanes

  ORAL

  July 15, 2022, 10:30 AM – July 15, 2022, 10:45 AM

  Presenters

  • Tammie R Nelson

    • Los Alamos Natl Lab

  Authors

  • Tammie R Nelson

    • Los Alamos Natl Lab

  • Patricia L Huestis

    • Los Alamos National Laboratory

  • Virginia W Manner

    • Los Alamos Natl Lab
    • Los Alamos National Laboratory

  View abstract →