First Principles and Molecular Dynamics Calculations III

Presentations

• Molecular Dynamics Studies of Thermal Induced Chemistry in TATB

  ORAL

  June 27, 2007, 10:30 AM – June 27, 2007, 10:45 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, 10:45 AM – June 27, 2007, 11:00 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, 11:00 AM – June 27, 2007, 11:30 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, 11:30 AM – June 27, 2007, 11:45 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, 11:45 AM – June 27, 2007, 12:00 PM

  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, 12:00 PM – June 27, 2007, 12:15 PM

  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, 12:15 PM – June 27, 2007, 12:30 PM

  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, 12:30 PM – June 27, 2007, 12:45 PM

  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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