Accession Number : ADA190498

Title :   Theoretical Investigations of Nitrocubane Decomposition.

Descriptive Note : Final rept. 1 Oct 87-29 Feb 88,

Corporate Author : CHEMICAL DYNAMICS CORP UPPER MARLBORO MD

Personal Author(s) : Garrett, Bruce C ; Redmon, Michae J

PDF Url : ADA190498

Report Date : 29 Feb 1988

Pagination or Media Count : 113

Abstract : Gas-phase chemical reactions play an important role in determining the power and sensitivity of energetic materials which are used as fuels in military propulsion systems. Theoretical methods can provide detailed dynamical information about the important chemical reactions, thereby aiding in the design of new propellants. High order electronic structure calculations with empirical bond additivity corrections have been applied to prototype reactions and validated by comparisons of different levels of theory and by comparison with experiment. These methods provide the most cost effective means of obtaining thermal rate data and show promise of being applicable to reactions involving large polyatomic molecules important in nitrocubane decomposition. Keywords: Propellant decomposition, Theoretical methods, Gas phase reactions, Thermochemistry, Reaction rates, Nitrocubane decomposition, Ab initio electronic structure, Variational transition state theory.

Descriptors :   *CHEMICAL REACTIONS, *PROPELLANTS, *CYCLIC COMPOUNDS, *NITRO RADICALS, COSTS, DECOMPOSITION, DYNAMICS, ENERGETIC PROPERTIES, FUELS, MATERIALS, METHODOLOGY, MILITARY VEHICLES, POLYATOMIC MOLECULES, PROPULSION SYSTEMS, PROTOTYPES, SENSITIVITY, THEORY, THERMAL PROPERTIES, THERMOCHEMISTRY, TRANSITIONS, VAPOR PHASES

Subject Categories : Physical Chemistry
      Organic Chemistry
      Liquid Rocket Propellants
      Solid Rocket Propellants

Distribution Statement : APPROVED FOR PUBLIC RELEASE