Direct Quantum Mechanical Simulations of Shocked Energetic Materials

Abstract

Quantum mechanical calculations based on density functional theory (DFT) are used to study dynamic behavior of shocked energetic materials (EM). In this work, we present results of quantum molecular dynamics (QMD) simulations of shocked pentaerythritol tetranitrate (PETN), a conventional high explosive, and the polymeric cubic gauche phase of nitrogen (cg-N), proposed as an environmentally acceptable energetic alternative to conventional explosive formulations. These simulations, made possible through a Challenge grant awarded by the DoD High Performance Computing Modernization Program (DoD HPCMP), represent the leading edge of DFT simulations in both system size and simulation time with over 4000 atoms and up to ten thousand time steps utilizing as many as 512 processors per run.

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Document Details

Document Type
Technical Report
Publication Date
Dec 01, 2008
Accession Number
ADA505721

Entities

People

  • Betsy M. Rice
  • Radhakrishnan Balu
  • William D. Mattson

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Chemical Reactions
  • Chemistry
  • Density Functional Theory
  • Department Of Defense
  • Dynamics
  • Energetic Materials
  • Equations
  • Explosives
  • High Explosives
  • High Performance Computing
  • Materials
  • Molecular Dynamics
  • Nitrogen
  • Petn
  • Quantum Chemistry
  • Rdx
  • Simulations

Fields of Study

  • Physics

Readers

  • Agricultural Chemistry/Soil Science
  • Combustion Dynamics and Shock Wave Physics.
  • Quantum Chemistry

Technology Areas

  • Quantum Computing