Energetic Material Simulations: Advancing the Future Force

Abstract

We describe a new extensible software system to perform molecular simulations of energetic materials. A new approach for extensible software development based on an XML description of a program structure and a set of components stored in shared object libraries is described first. A specific example of molecular dynamics simulations for energetic materials is given next and this is finally expanded with the capability to perform molecular packing calculations to show the extensibility and applicability of the system.

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Document Details

Document Type
Technical Report
Publication Date
Dec 01, 2004
Accession Number
ADA432830

Entities

People

  • Betsy M. Rice
  • William D. Mattson

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemical Synthesis
  • Computer Programs
  • Computers
  • Crystal Structure
  • Dynamics
  • Energetic Materials
  • Energy Bands
  • Equations Of Motion
  • Graphical User Interface
  • High Performance Computing
  • Language
  • Lists (Data Structures)
  • Materials
  • Materials Science
  • Molecular Dynamics
  • Simulations
  • Xml

Fields of Study

  • Engineering
  • Physics

Readers

  • Database Systems and Applications
  • Quantum Chemistry