Direct Quantum Mechanical Simulations of Shocked Energetic Materials Supporting Future Force Insensitive Munitions Requirements

Abstract

Quantum mechanical calculations based on density functional theory (DFT) are used to study dynamic behavior of shocked polymeric nitrogen, a novel energetic material. We report results on system sizes in excess of 3,000 atoms. Such calculations on system sizes within the 1,000 atom range remain problematic using standard implementations of DFT. We evaluate the feasibility of using several available DFT codes for this work through comparison of scalability and resource requirements. In this study, we utilize a recently developed highly-scalable localized orbital DFT code, CP2K, designed to treat large systems. Scaling and performance benchmarks of the CP2K on several Department of Defense (DoD) high performance computing (HPC) computers are presented for a variety of system sizes and shapes. Additionally, we report preliminary calculations on the conventional explosive nitromethane. In those calculations in excess of 3,500, atoms are treated.

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Document Details

Document Type
Technical Report
Publication Date
Jun 01, 2007
Accession Number
ADP023764

Entities

People

  • Betsy M. Rice
  • James Fischer
  • Nichols A. Romero
  • William Mattson

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Chemistry
  • Computational Chemistry Methods
  • Computers
  • Density Functional Theory
  • Department Of Defense
  • Electrons
  • Energetic Materials
  • Energy
  • Equations
  • Equations Of Motion
  • High Performance Computing
  • Insensitive Explosives
  • Materials
  • Molecular Dynamics
  • Quantum Chemistry
  • Shock Waves
  • Simulations

Fields of Study

  • Physics

Readers

  • Computational Fluid Dynamics (CFD)
  • Quantum Chemistry
  • Rocket Propulsion.

Technology Areas

  • Quantum Computing
  • Space