First-Principles and MD IV: Accelerated Molecular Dynamics

Presentations

• Toward a reaction rate model of condensed-phase RDX decomposition under high temperatures

  ORAL

  June 17, 2015, 9:15 AM – June 17, 2015, 9:30 AM

  Authors

  • Igor Schweigert

    • Code 6189, Theoretical Chemistry Section, U.S. Naval Research Laboratory
    • Theoretical Chemistry Section, US Naval Research Laboratory
    • U.S. Naval Research Laboratory
    • U.S. Naval Rsch Lab - Washingon DC

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• Nonholonomic Hamiltonian Method for Molecular Dynamics Simulations of Reacting Shocks

  ORAL

  June 17, 2015, 9:30 AM – June 17, 2015, 9:45 AM

  Authors

  • Eric Fahrenthold

    • University of Texas at Austin

  • Joseph Bass

    • University of Texas at Austin

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• QMD and classical MD simulation of alpha boron and boron-carbide behavior under pressure

  ORAL

  June 17, 2015, 9:45 AM – June 17, 2015, 10:00 AM

  Authors

  • Alexey Yanilkin

    • All-Russia Research Institute of Automatics

  • Pavel Korotaev

    • All-Russia Research Institute of Automatics

  • Alexey Kuksin

    • All-Russia Research Institute of Automatics

  • Pavel Pokatashkin

    • All-Russia Research Institute of Automatics

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• A New Force-Matched Reactive Force Field for Bulk Water Under Extreme Thermodynamic Conditions

  ORAL

  June 17, 2015, 10:00 AM – June 17, 2015, 10:15 AM

  Authors

  • L. Fried

    • Lawrence Livermore National Laboratory
    • Lawrence Livermore Natl Lab

  • Lucas Koziol

    • Lawrence Livermore Natl Lab

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• Accelerated electronic structure-based molecular dynamics simulations of shock-induced chemistry

  COFFEE_KLATCH · Invited

  June 17, 2015, 10:15 AM – June 17, 2015, 10:45 AM

  Authors

  • Marc Cawkwell

    • Los Alamos National Laboratory

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