Fuel-rich oxidation of gasoline surrogate components in an atmospheric flow reactor

Ring Growth Mechanism in the Reaction between Fulvenallenyl and Cyclopentadienyl Radicals

“…To examine potential contributions of the studied reactions to the acenaphthylene formation during combustion, preliminary kinetic simulations using a kinetic model incorporating the proposed reaction mechanism were performed for the fuel-rich oxidation of toluene in a flow reactor. − The simulation method is the same as that used in ref except that the acenaphthylene formation mechanisms from the fulvenallenyl + cyclopentadienyl and propargyl + indenyl reactions were newly added to the kinetic model. The fulvenallenyl + cyclopentadienyl reaction was implemented by using the mechanism shown in Table or using the overall reaction described above.…”

“…For the propargyl + indenyl reaction, the mechanism proposed in ref was used. The simulation was performed for the inlet gas of a mixture of 0.6 vol % toluene and 0.6 vol % oxygen diluted with nitrogen at an atmospheric pressure and with a residence time of 1.2 s. Experimentally, the formation of species with a molecular weight of 152, most of which was assumed to be acenaphthylene, peaked at the mean gas temperature of 1250 K with the concentration of ≈170 ppm. The present simulation gives a peak acenaphthylene concentration of ≈200 ppm at 1300 K (see Figure S16 for comparison).…”