Theoretical Investigations of Nitrocubane Decomposition,
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1987
- Accession Number
- ADA194556
Entities
People
- Bruce C. Garrett