Molecular Dynamics-Driven Property Predictions

Presentations

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

  ORAL · Invited

  July 15, 2022, 12:15 PM – July 15, 2022, 12:45 PM

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

  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, 12:45 PM – July 15, 2022, 1:00 PM

  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, 1:00 PM – July 15, 2022, 1:15 PM

  Presenters

  • Iskander G Batyrev

    DEVCOM Army Research Lab

  Authors

  • Iskander G Batyrev

    DEVCOM Army Research Lab

  • Jonnathan C Bennion

    DEVCOM Army Research Lab

  View abstract →

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

  ORAL

  July 15, 2022, 1:15 PM – July 15, 2022, 1:30 PM

  Presenters

  • Brenden W Hamilton

    Purdue University

  Authors

  • Brenden W Hamilton

    Purdue University

  • Alejandro H Strachan

    Purdue University

  View abstract →

• Modeling Decomposition of Energetically Functionalized Dodecanes

  ORAL

  July 15, 2022, 1:30 PM – July 15, 2022, 1:45 PM

  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 →