First Principles and Molecular Dynamics Calculations I

Presentations

• Anisotropic constitutive relationships in energetic materials: nitromethane, RDX, and TATB

  ORAL

  June 25, 2007, 7:45 AM – June 25, 2007, 8:00 AM

  Authors

  • Ivan Oleynik

    • University of South Florida

  • Michael Conroy

    • University of South Florida

  • Carter White

    • Naval Research Laboratory

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• Molecular simulations of Crussard curves of detonation product mixtures at chemical equilibrium: Microscopic calculation of the Chapman-Jouguet state

  ORAL

  June 25, 2007, 8:00 AM – June 25, 2007, 8:15 AM

  Authors

  • Emeric Bourasseau

    • CEA/DIF, B.P. 12, 91680 Bruy\`eres-le-ch\^atel, France
    • CEA-DAM

  • Vincent Dubois

    • CEA-DAM

  • Nicolas Desbiens

    • CEA/DIF, B.P. 12, 91680 Bruy\`eres-le-ch\^atel, France
    • CEA-DAM

  • Jean-Bernard Maillet

    • CEA/DIF, B.P. 12, 91680 Bruy\`eres-le-ch\^atel, France
    • CEA-DAM
    • CEA

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• Ab Initio Equation of State for $\beta $-HMX

  ORAL

  June 25, 2007, 8:15 AM – June 25, 2007, 8:30 AM

  Authors

  • Frank Zerilli

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

  • Maija Kuklja

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

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• Anisotropic constitutive relationships in energetic materials: PETN and HMX

  ORAL

  June 25, 2007, 8:30 AM – June 25, 2007, 8:45 AM

  Authors

  • Michael Conroy

    • University of South Florida

  • Ivan Oleynik

    • University of South Florida

  • Sergey Zybin

    • California Institute of Technology

  • Carter White

    • Naval Research Laboratory

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• First principles calculation of the structure and vibrational modes for RDX crystals under static and shock compression

  ORAL

  June 25, 2007, 8:45 AM – June 25, 2007, 9:00 AM

  Authors

  • M.S. Miao

    • Inst. for Shock Phys. Wash State Uni.

  • Zbigniew A. Dreger

    • Washington State University
    • Inst. for Shock Phys. Wash State Uni.

  • J.M. Winey

    • Washington State University
    • Inst. for Shock Phys. Wash State Uni.

  • Y.M. Gupta

    • Washington State University
    • Institute for Shock Physics, Washington State University
    • WSU
    • Inst. for Shock Phys. Wash State Uni.

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• Calculation of RDX molecular crystal geometry and vibrational frequencies under hydrostatic pressure

  ORAL

  June 25, 2007, 9:00 AM – June 25, 2007, 9:15 AM

  Authors

  • Warren Perger

    • Michigan Tech University

  • Wil Slough

    • Michigan Tech University

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