Accession Number : ADA301062

Title :   Theoretical Chemical Dynamics Studies of Reactions in Energetic Materials.

Descriptive Note : Final rept. 1 Sep 93-31 Aug 95,

Corporate Author : OKLAHOMA STATE UNIV STILLWATER DEPT OF CHEMISTRY

Personal Author(s) : Thompson, Donald L.

PDF Url : ADA301062

Report Date : 16 OCT 1995

Pagination or Media Count : 9

Abstract : This research program is concerned with the development of computational methods (mainly, classical and semiclassical) and calculations for simulating chemical reactions in many-atom systems. The particular processes of interest are those that occur in the initial stages of the decomposition of energetic materials that are based on nitramines. The long-range goal is the development of theoretical/computational methods for investigating reactions in condensed-phase energetic materials.

Descriptors :   *DYNAMICS, *CHEMICAL REACTIONS, *ENERGETIC PROPERTIES, *NITRAMINES, SIMULATION, METHODOLOGY, COMPUTATIONS, MATERIALS, ATOMS, NUMERICAL METHODS AND PROCEDURES, DECOMPOSITION.

Subject Categories : Inorganic Chemistry
      Organic Chemistry
      Physical Chemistry
      Ammunition and Explosives
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE