Accession Number : ADA194556

Title :   Theoretical Investigations of Nitrocubane Decomposition,

Corporate Author : CHEMICAL DYNAMICS CORP UPPER MARLBORO MD

Personal Author(s) : Garrett, Bruce C

PDF Url : ADA194556

Report Date : Jan 1987

Pagination or Media Count : 3

Abstract : The development of propulsion systems for the strategic defense initiative requires propellants which are highly energetic yet stable. An understanding of the factors controlling the stabilities of propellants requires knowledge of the detailed microscopic decomposition pathways and their relative rates. Experimental investigations can be limited by the inability to study individual elementary reaction steps, and the inability to attain the temperatures and pressures experienced in a detonation. Theoretical studies are a complementary tool to experiments and provide insight into the dynamics of the elementary reactions as well as crucial kinetic data. The theoretical calculation of the chemical reaction rate is a two step process: first, the interaction energies between the atoms is obtained from an electronic structure calculation, followed by a dynamical calculation of the rate. Currently, these methods can be routinely applied to provide accurate kinetic data only for relatively small systems. The goal of the present research is to extend and validate these methods for the treatment of much larger molecules such as those found in the decomposition of nitro derivatives of cubanes.

Descriptors :   *NITRO RADICALS, *THERMOCHEMISTRY, *REACTION KINETICS, ANTIMISSILE DEFENSE SYSTEMS, CHEMICAL DERIVATIVES, CHEMICAL REACTIONS, COMPUTATIONS, DECOMPOSITION, MICROSCOPY, MILITARY STRATEGY, PROPULSION SYSTEMS, RESPONSE, STABILITY, COMBUSTION

Subject Categories : Solid Rocket Propellants
      Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE