DETAILED KINETIC MODELING OF PREMIXED BENZENE FLAMES

A detailed kinetic mechanism capable of modeling aromatic ring breakdown in benzene flames has been developed through reaction path and systematic sensitivity analyses. The model incorporates benzene oxidation and pyrolysis steps, a C-5 chemistry submechanism and some novel features such as linearization reactions of cyclic and aromatic species. Model predictions are compared with the MBMS data of Bittner and Howard obtained in a rich, near-sooting, laminar premixed C6H6/O-2/Ar flame. Excellent agreement is observed for major species and key intermediates. However, the C-5 chemistry is still tentative, though the influence of the uncertainties on the main reaction paths is small to moderate. It is shown that aromatic ring destruction occurs via linearization to C-6 species and subsequent breakdown to the C-3 and C-4 chains. It has been shown that a direct decomposition route for phenyl, or benzene, to propargyl leads to poor agreement with measurements. The present work provides a basis for further study of the formation of PAH in flames.