First-Principles & Molecular Dynamics Calculations II

Presentations

• Atomistic-scale simulations of energetic materials with ReaxFF reactive force fields

  ORAL

  Aug. 1, 2005, 3:30 PM – Aug. 1, 2005, 3:45 PM

  Authors

  • W.A. Goddard III

    • Caltech
    • California Institute of Technology

  • S.V. Zybin

    • Caltech
    • California Institute of Technology

  • A.C. van Duin

  • L. Zhang

  • S. Dasgupta

  • S-P. Han

    • Caltech

  • A. Strachan

    • LANL

  View abstract →

• Comparative study of energetic materials by classical interatomic potential ReaxFF and first-principles density functional theory

  ORAL

  Aug. 1, 2005, 3:45 PM – Aug. 1, 2005, 4:00 PM

  Authors

  • Ivan Oleynik

    • University of South Florida

  • S.V. Zybin

    • Caltech
    • California Institute of Technology

  • L. Zhang

  • W.A. Goddard III

    • Caltech
    • California Institute of Technology

  View abstract →

• Shock induced decomposition and sensitivity of energetic materials by ReaxFF molecular dynamics

  ORAL

  Aug. 1, 2005, 4:00 PM – Aug. 1, 2005, 4:15 PM

  Authors

  • S.V. Zybin

    • Caltech
    • California Institute of Technology

  • L. Zhang

  • A.C. van Duin

  • S. Dasgupta

  • W.A. Goddard III

    • Caltech
    • California Institute of Technology

  View abstract →

• Thermal decomposition of energetic materials by ReaxFF reactive molecular dynamics

  ORAL

  Aug. 1, 2005, 4:15 PM – Aug. 1, 2005, 4:30 PM

  Authors

  • L. Zhang

  • S.V. Zybin

    • Caltech
    • California Institute of Technology

  • A.C. van Duin

  • S. Dasgupta

  • W.A. Goddard III

    • Caltech
    • California Institute of Technology

  View abstract →

• Thermal Decomposition of TATB at Extreme Conditions

  ORAL

  Aug. 1, 2005, 4:30 PM – Aug. 1, 2005, 4:45 PM

  Authors

  • Riad Manaa

  • Laurence Fried

    • Lawrence Livermore National Laboratory

  View abstract →

• Shock-Wave Propagation Study in Fe2O3+Al Energetic Nanocomposites Using Classical Molecular Dynamics Simulations

  ORAL

  Aug. 1, 2005, 4:45 PM – Aug. 1, 2005, 5:00 PM

  Authors

  • Vikas Tomar

  • Min Zhou

    • Georgia Institute of Technology

  View abstract →

• Equation of State of 1,1-diamino-2,2-dinitroethylene from First Principles

  ORAL

  Aug. 1, 2005, 5:00 PM – Aug. 1, 2005, 5:15 PM

  Authors

  • Frank Zerilli

    • Naval Surface Warfare Center, Indian Head
    • Naval Surface Warfare Center, Indian Head, Maryland

  • Maija Kuklja

    • National Science Foundation, Arlington, VA, 22230, USA
    • National Science Foundation
    • National Science Foundation, Arlington, Virginia

  View abstract →

• The atomic and electronic structure of defects in 1,1-diamino-2,2-dinitroethylene

  ORAL

  Aug. 1, 2005, 5:15 PM – Aug. 1, 2005, 5:30 PM

  Authors

  • Maija Kuklja

    • National Science Foundation, Arlington, VA, 22230, USA
    • National Science Foundation
    • National Science Foundation, Arlington, Virginia

  • Sergey Rashkeev

    • Vanderbilt University

  • Frank Zerilli

    • Naval Surface Warfare Center, Indian Head
    • Naval Surface Warfare Center, Indian Head, Maryland

  View abstract →