Benzene Oxidation: Experimental Results in a JDR and Comprehensive Kinetic Modeling in JSR, Shock-Tube and Flame

Abstract

New experimental results have been obtained for the oxidation of benzene in a jet-stirred reactor at high temperature (950–1350 K) at atmospheric pressure and variable equivalence ratio (0·3≤ 0 ≤1·5). Molecular species concentration profiles of reactants, stable intermediates and final products were obtained by probe sampling followed by on-line and off-line GC analyses. The oxidation of benzene in these conditions was modeled using a detailed kinetic reaction mechanism (120 species and 921 reactions, most of them reversible). The proposed mechanism was also used to simulate the oxidation of benzene at low pressure (0·46 atm) and high pressure in stirred reactor conditions. The burning velocities of benzene-air mixtures were well-predicted by the proposed kinetic scheme that was also used to simulate the MBMS results of Bittner and Howard obtained for a fuel-rich benzene-oxygen-argon premixed flame. The ignition delays of benzene-oxygen-argon mixtures measured by Burcat over the range of equivalence ratios 0·25–2 were modeled. Sensitivity analyses and reaction path analyses, based on species rates of reaction, were used to interpret the results. The routes involved in benzene oxidation have been delineated and are presented in the paper.