First Principles and Molecular Dynamics Calculations III

Presentations

• Molecular Dynamics Studies of Thermal Induced Chemistry in TATB

  ORAL

  June 27, 2007, 4:30 AM – June 27, 2007, 4:45 AM

  Authors

  • Jason Quenneville

    • Los Alamos National Laboratory

  • Timothy C. Germann

    • LANL
    • Los Alamos National Laboratory

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• Initial steps of condensed-phase decomposition of TATB from reactive molecular dynamics

  ORAL

  June 27, 2007, 4:45 AM – June 27, 2007, 5:00 AM

  Authors

  • Hyungjun Kim

    • California Institute of Technology

  • Sergey Zybin

    • California Institute of Technology

  • Adri van Duin

    • California Institute of Technology

  • William Goddard

    • California Institute of Technology

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• Atomistic Studies of Energetic Materials Under Shock Wave Loading

  COFFEE_KLATCH · Invited

  June 27, 2007, 5:00 AM – June 27, 2007, 5:30 AM

  Authors

  • Thomas Sewell

    • Theoretical Division, Los Alamos National Laboratory
    • Theoretical Division, Los Alamos

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• Shear-strain Sensitivity of Energetic Crystals and the Origin of Hot-spots

  ORAL

  June 27, 2007, 5:30 AM – June 27, 2007, 5:45 AM

  Authors

  • Maija Kuklja

    • Division of Materials Research, National Science Foundation
    • Division of Materials Research, National Science Foundation, USA
    • National Science Foundation, Arlington, VA

  • Sergey Rashkeev

    • Center for Advanced Modeling \& Simulation, Idaho National Laboratory

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• Molecular dynamics simulation of the shock-induced wurtzite-to-rocksalt transition in CdSe and CdS

  ORAL

  June 27, 2007, 5:45 AM – June 27, 2007, 6:00 AM

  Authors

  • Aidan Thompson

    • Sandia National Laboratories

  • Marcus Knudson

    • Sandia National Laboratories
    • Sandia National Labs

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• Molecular Dynamics Simulation of TATB-like Explosive

  ORAL

  June 27, 2007, 6:00 AM – June 27, 2007, 6:15 AM

  Authors

  • Filipp Sapozhnikov

    • RFNC-VNIITF

  • V.V. Dremov

    • RFNC-VNIITF
    • RFNC-VNIITF, Russia

  • Ilya Derbenev

    • RFNC-VNIITF

  • Alexey Karavaev

    • RFNC-VNIITF

  • Laurent Soulard

    • CEA/DAM
    • CEA - DAM Ile-de-France, BP12, 91680 Bruyeres-le-Chatel
    • CEA

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• Elastic and thermodynamic properties of post-perovskite MgSiO$_{3}$ from first-principles calculations

  ORAL

  June 27, 2007, 6:15 AM – June 27, 2007, 6:30 AM

  Authors

  • Liu Zi-Jiang

    • Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, P. O. Box 919-102, China Academy of Engineering Physics, Mianya

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• Predicting noncovalent interactions with nonlocal density functional theory

  ORAL

  June 27, 2007, 6:30 AM – June 27, 2007, 6:45 AM

  Authors

  • Joe Hooper

    • Naval Surface Warfare Center, Indian Head Division

  • Frank Zerilli

    • Naval Surface Warfare Center, Indian Head Division
    • NSWC IHD, Maryland
    • Naval Surface Warfare Center, Indian Head, MD

  • Nic Romero

    • Army Research Laboratory

  • Betsy Rice

    • Army Research Laboratory

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