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International Journal of Energetic Materials and Chemical Propulsion
ESCI SJR: 0.149 SNIP: 0.16 CiteScore™: 0.29

ISSN Print: 2150-766X
ISSN Online: 2150-7678

International Journal of Energetic Materials and Chemical Propulsion

DOI: 10.1615/IntJEnergeticMaterialsChemProp.v5.i1-6.50
pages 31-39

FORMATION AND DECOMPOSITION OF CH2N AND CH2NO IN THE COMBUSTION OF RDX and HMX STUDIED BY QUANTUM CHEMICAL AND STATISTICAL THEORY CALCULATIONS

D. Chakraborty
Department of Chemistry, Emory University, Atlanta, GA 30322, U.S.A.
Ming-Chang Lin
Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA; Center for Interdisciplinary Molecular Science, Department of Applied Chemistry, National Chiao Tung University, Hsinchu 300, Taiwan

ABSTRACT

The kinetics and mechanisms for the formation and decomposition of CH2N and CH2NO radicals have been studied by high-level ab initio molecular orbital and statistical theory calculations. On the basis of the computed potential energy surfaces, the rate constants for production of the two radicals from the unimolecular decomposition of CH2NNO2 have been computed by means of the canonical variational RRKM theory as functions of temperature and pressure relevant to the combustion of RDX and HMX. Similar calculations have been performed for the decomposition of these radicals under the same conditions. For the CH2NO radical, the formation of H + HCNO was predicted to be more prevalent than it competitive process producing HCN + OH.


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