ELEMENTARY REACTION MODELING OF HIGH-TEMPERATURE BENZENE COMBUSTION

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Abstract
We have developed an elementary reaction mechanism containing 514 reactions without adjusted parameters for the low-pressure flaming rich combustion of benzene. The starting point for the present mechanism is the benzene sub-mechanism of Emdee, Brezinsky, and Glassman. Key features of the mechanism are: accounting for pressure-dependent unimolecular and bimolecular (chemically activated) reactions using QRRK, inclusion of singlet methylene chemistry, and phenyl radical oxidation and pyrolysis reactions. The results are compared to the detailed molecule and free radical profiles measured by Bittner and Howard using a molecular beam mass spectrometer. In general, the present mechanism does a good job of predicting stable species and free radical profiles in the flame. The computed profiles of small free radicals, such as H-atom or OH, match the data quite well. The largest discrepancies between the model and experiment are phenyl radical and phenoxy radical concentrations.

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