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 limes over a wide range of equivalence ratio and temperature. The computed results agree qualitatively with all the experimental trends, and quantitative agreement is obtained with several of the composition profiles and ignition delay limes. There are indications, however, that some important reactions are as yet undiscovered, because of differences between experimental and computed results. Among these is a weaker computed temperature dependence of the computed ignition delay times than that observed experimentally. Available literature expressions have been used for the rate coefficients of all reactions, except for two involving phenol. The phenol pyrolysis rate coefficient used in this work is 25% lower than a recent literature expression and that for the hydroxyl radical attack on phenol had to be increased significantly.