Theoretical Investigations of Nitrocubane Decomposition.
Final rept. 1 Oct 87-29 Feb 88,
CHEMICAL DYNAMICS CORP UPPER MARLBORO MD
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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.
- Physical Chemistry
- Organic Chemistry
- Liquid Rocket Propellants
- Solid Rocket Propellants