Accession Number:

ADA505721

Title:

Direct Quantum Mechanical Simulations of Shocked Energetic Materials

Descriptive Note:

Conference paper

Corporate Author:

ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD WEAPONS AND MATERIALS RESEARCH DIRECTORATE

Personal Author(s):

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

Report Date:

2008-12-01

Pagination or Media Count:

6.0

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.

Descriptors:

• *MOLECULAR DYNAMICS
• *PETN
• *SHOCK WAVES
• DENSITY FUNCTIONAL THEORY
• THERMODYNAMIC PROPERTIES
• HUGONIOT EQUATIONS
• QUANTUM THEORY
• SYMPOSIA
• COMPUTERIZED SIMULATION
• NITROGEN

Subject Categories:

• Physical Chemistry
• Explosions
• Thermodynamics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE