A shock tube study on the thermal decomposition of toluene and of the phenyl radical at high temperatures

A high pressure model for the oxidation of toluene

“…The modified version of the model shows fairly low to moderate sensitivities for reaction 484 as well as for reaction 534, C 6 H 5 CH 2 = C 5 H 5 + C 2 H 2 , only at the higher temperatures of this study. Toluene pyrolysis has been studied in depth by numerous investigators [32][33][34][35][36][37][38][39][40][41], and there is a general consensus regarding the rate parameters for reaction 484 though uncertainties exist regarding branching ratios for reactions 484 and 485 [41]. Coupled with the fairly small sensitivities shown for these reactions, there is clear evidence to support the fact that only missing reactions in the model can account for the discrepancies between the model and the experiment.…”

Kinetic modeling of the benzyl+HO2 reaction

“…Sivaramakrishnan et al [32] conducted shock tube experiments on toluene pyrolysis, providing a measurement of the benzyl + H versus phenyl + CH 3 branching ratio. In order to reproduce their experimental results in modeling studies, they found it necessary to use an enthalpy of 51.1 kcal mol À1 for benzyl, as suggested by Braun-Unkhoff et al [14], which is higher than most previous experimental values. Our calculations provide a heat of formation for benzyl which is greater than the experimental measurements, although within the combined experimental and computational errors, with the exception perhaps of the value of Walker and Tsang [16].…”

Rich methane premixed laminar flames doped by light unsaturated hydrocarbons

“…While the decomposition of benzyl radicals to form acetylene and cyclopendadienyl radicals, which was considered in our mechanism for the oxidation of toluene, has been studied by several authors [39][40][41] and has been shown to occur through a several steps mechanism, the reverse addition has never been directly investigated.…”