Computational Chemistry Toolkit for Energetic Materials Design

Abstract

A computational chemistry toolkit is presented, demonstrating the ability to predict properties related to performance or hazard of these materials. The purpose of this toolkit is to allow the design and assessment of advanced energetic materials before investing in synthesis. Newly developed methods are presented to treat emerging exotic high-nitrogen systems considered as candidates for insensitive and environmentally-friendly advanced energetic materials.

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Document Details

Document Type
Technical Report
Publication Date
Nov 01, 2006
Accession Number
ADA481672

Entities

People

  • Betsy M. Rice
  • Edward F.C. Byrd
  • Margaret M. Hurley

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Chemistry
  • Computational Chemistry
  • Computational Science
  • Crystal Lattices
  • Energetic Materials
  • Environment
  • Fish
  • Heat Energy
  • Heat Of Formation
  • Ionic Crystals
  • Materials
  • Military Research
  • Molecules
  • Nitrogen
  • Nitrogen Compounds
  • Potential Energy

Readers

  • Nanocomposite Materials Science
  • Rocket Propulsion.
  • Software Engineering.