Detailed mechanism for oxidation of benzene

Abstract

A detailed mechanism for the oxidation of benzene is presented and used to compute experimentally obtained concentration profiles and ignition delay times over a wide range of equivalence ratio and temperature. The computed results agree qualitatively with all the experimental trends. Quantitative agreement is obtained with several of the composition profiles and for the temperature dependence of the ignition delay times. There are indications, however, that some important reactions are as yet undiscovered in this mechanism. Recent literature expressions have been used for the rate coefficients of most important reactions, except for some involving phenol. The discrepancy between the phenol pyrolysis rate coefficient used in this work and a recent literature expression remains to be explained