Abstract
An improved kinetic model for the high-temperature oxidation of toluene has been developed using previously established reaction mechanisms for benzene and toluene. The model is compared to benzene and toluene flow reactor experiments near 1100 and 1200 K, respectively. Fuel decay rates and many intermediate species profiles are reproduced successfully for both lean and rich equivalence ratios. A linear sensitivity analysis indicated that the reaction mechanism was most sensitive to the rate constant of C{sub 6}H{sub 5}CH{sub 3} + O{sub 2} {r_arrow} C{sub 6}H{sub 5}CH{sub 2} + HO{sub 2} (71). A value of k{sub 71} = 3.0 x 10{sup 14} exp(-20700/T) cm/mol/s was found to fit the experimental data best. The model revealed that the presence of resonantly stable radical such as benzyl and phenoxy can inhibit the reaction rate of the fuel by removing H atoms from the system. Specific shortcomings of the model are also discussed. 70 refs., 10 figs., 4 tabs.
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