This article is cited in 3 papers

Modeling of carbon combustion in molecular and atomic oxygen

V. G. Zavodinskу, E. A. Mikhailenko

Institute of Materials Science, Khabarovsk Center of the Far East Division, Russian Academy of Sciences, Khabarovsk, 680042

Abstract: The oxidation of model carbon clusters by molecular and atomic oxygen is studied by using the ab initio electron density functional method in a generalized gradient approach and the semiempirical PM3 method. The activation energy and enthalpy for these processes are determined. The calculated energy characteristics are compared with the values obtained experimentally or theoretically by other researchers. Schemes are given for the main stages of oxidation of the model carbon clusters. The rate-determining stages are determined.

Keywords: PM3, FHI96md, carbon oxidation, activation energy.

UDC: 669

Received: 01.04.2005
Accepted: 18.07.2005

 English version: Combustion, Explosion and Shock Waves, 2006, 42:3, 247–253

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