Theoretical Studies of Elementary Reactions in Energetic Materials

Abstract

Research performed over the three-year period February 16, 1998 - February 15.2001 supported by the U.S. Army Research Office (Grant number: DAAG55-98-1-0089) is described. This research program is concerned with the development of methods and simulations to study the reaction dynamics of polyatomic molecules and molecular crystals of interest as energetic materials. The work during this grant focused on the following: (1) The development and demonstration of methods for treating unimolecular reactions in IVR-limited regime with applications to molecules and reactions pathways relevant to the decomposition of energetic materials. (2) Studies of the decomposition of energetic molecules in liquids (3) The development and testing of condensed-phase (solids and liquids) models for energetic materials. (4) The development of semiclassical methods that can be used to incorporate quantum effects in multidimensional MD simulations. (5) Studies of the products of decomposition reactions of energetic materials with metals.

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Document Details

Document Type
Technical Report
Publication Date
Mar 01, 2001
Accession Number
ADA389469

Entities

People

  • Donald L. Thompson

Organizations

  • Oklahoma State University–Stillwater

Tags

DTIC Thesaurus Topics

  • Chemical Reaction Properties
  • Chemical Reactions
  • Chemistry
  • Computational Chemistry
  • Decomposition
  • Diffusion Theory
  • Dissociation
  • Dynamics
  • Energetic Materials
  • Energy Transfer
  • Equations
  • High Energy
  • Materials
  • Molecular Dynamics
  • Molecules
  • Petn
  • Simulations

Readers

  • Quantum Chemistry
  • Technical Research and Report Writing.

Technology Areas

  • Quantum Computing