Theoretical Chemical Dynamics Studies of the Decomposition of Cyclic Nitramines

Abstract

Research performed over the period April 1, 2001 - June 30, 2002 supported by the U.S. Army Research Office (Contract No.: DAAD19-01-1-0022) is described. This research program is concerned with the development of theoretical and computational methods and studies fundamental processes in energetic materials. The work during this report period focused on the following: (1) Molecular dynamics simulations of liquid nitromethane. (2) Simulations of the photodissociation of methyl nitrite on Ag (111). (3) Semiclassical calculations of dissociation, below and above the barrier, of HN2, with and without rotational energy. (4) Adsorption, Diffusion, and Dissociation of CO on Fe(100). (5) Classical dynamics simulations of the unimolecular decomposition of TNAZ.

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Document Details

Document Type
Technical Report
Publication Date
Jun 30, 2002
Accession Number
ADA411234

Entities

People

  • Donald L. Thompson

Organizations

  • Oklahoma State University–Stillwater

Tags

Communities of Interest

  • Air Platforms
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Chemical Kinetics
  • Chemistry
  • Computational Science
  • Decomposition
  • Density Functional Theory
  • Dissociation
  • Dynamics
  • Energetic Materials
  • Energy
  • First Principles Calculations
  • Materials
  • Military Research
  • Molecular Dynamics
  • Molecules
  • Photodissociation
  • Simulations

Readers

  • Agricultural Chemistry/Soil Science
  • Molecular Photonics/Laser Physics
  • Technical Research and Report Writing.