Reactions and kinetics of benzene and enol formation in a stoichiometric cyclohexane flame

The Utah Surrogate Mechanism was used to model a stoichiometric premixed cyclohexane flame. The maximum benzene and 1,3-butadiene concentrations were predicted within 10% of the measured values. The ring-opening reactions compete with those of cascading dehydrogenation for the conjugate cyclohexyl radicals. The major products of ring opening include 1,3-butadiene involving a 1-4 internal hydrogen migration, and 1-buten-4-yl radical, which, in turn, formed 1,3-butadiene via dehydrogenation. Cascading dehydrogenation provided the exclusive formation pathway of benzene. The numerical accuracy in simulated concentrations of 1,3-butadiene, ethylene, and propylene was critical in modeling enol formation. A few enol reaction rates were examined using ab initio calculation and the measured enol concentrations were successfully reproduced. This is an abstract of a paper presented at the 231st ACS National Meeting (Atlanta, GA 3/26-30/2006).