Comprehensive Detailed Chemical Kinetic Modeling Study of Toluene Oxidation

A detailed chemical kinetic model containing 329 species and 1888 reversible reactions has been developed to describe the oxidation of toluene and its intermediates. The model has been validated over a wide range of experimental conditions, including flow reactor, shock tube, jet-stirred reactor, and flame studies, and for toluene, phenol, benzene, and cyclopentadiene as initial reactants. Good agreement is obtained between predictions and experimental results for all venues and initial reactants. The model is of utility not only for predictions of toluene and benzene chemistry but also for providing a needed submodel to describe higher molecular-weight alkyl aromatics more typical of those found in higher molecular-weight fuels.