Modeling of two- and three-ring aromatics formation in the pyrolysis of toluene

Kinetic modeling study of benzene and PAH formation in laminar methane flames

“…As mentioned, this mechanism was validated in previous investigations of laminar flames [50,53,61,64,65]. The aromatic formation submechanism was improved based on our previous investigations [53,56,66], recent theoretical calculations [43,44,51,67] and other aromatic mechanisms [54,57,[68][69][70], mainly including HACA (hydrogen-abstraction acetylene-addition) pathways [39] and the recombination reactions of resonantly stabilized radicals with small flame species [37,53,[68][69][70].…”

“…(R51) was studied with quantum chemical method in the work of Kislov and Mebel [114], however, the reaction rate constant was not reported in their study. This model adopts an estimated rate of this reaction by Matsugi and Miyoshi [54] and Zhang et al [66] in their modeling studies on the pyrolysis of toluene. Meanwhile, Matsugi and Miyoshi [54] also estimated the rate constant of the recombination of benzyl (A 1 CH 2 ) and acetylene (R52) based on the calculation of Kislov et al [115] and Vereecken et al [116,117] between 1000 and 4000 K. Another rate constant was provided by Vereecken et al [116,117] within the temperature range of 200-2000 K. The estimation by Blanquart et al [69] was used in this model, which agreed well with the latter value.…”

“…There are no comprehensive kinetic modeling investigations on laminar methane flames, including the validations under the premixed, counter flow and coflow diffusion flame conditions. Based on the recent progress in the combustion kinetics of methane [36], and the efforts on the combustion of benzene [49][50][51][52], toluene [43,[53][54][55] and naphthalene [44,46,[56][57][58][59], a detailed kinetic model was developed for the combustion and PAH formation in laminar methane flames. This model was validated against the experimental data of laminar flames in various previous investigations, including the premixed flames [22][23][24], and the counter flow flames [60], whose operative conditions are reported in Table 1.…”

Experimental and kinetic modeling study of laminar coflow diffusion methane flames doped with 2-butanol

“…The aromatic formation sub-mechanism was improved based on our previous models [24], recent calculations [31][32][33] and other mechanisms [34][35][36][37], mainly including hydrogen-abstractioncarbon-addition (HACA) reactions [38] and the recombination reactions of resonant stabilized radicals with small flame species, like acetylene, propargyl and cyclopentadienyl radicals, etc. [24,34,35,37,39].…”

Pyrolysis behaviors of two coal-related model compounds on a fixed-bed reactor

“…The hydrogen abstraction would produce benzene, toluene, ethylbenzene and an important intermediate radical P 4 [8,10]. Two major liquid products, trans-stilbene (P 5 ) and phenanthrene (P 7 ), are generated from dehydrogenation and cyclization of P 4 [31]. The rearrangement of P 4 is the origination of 1,1-diphenylethane (P 8 ), and the styrene (P 10 ) is also generated from P 4 through step 9.…”