Probing PAH formation chemical kinetics from benzene and toluene pyrolysis in a single-pulse shock tube

Pyrolysis and oxidation of benzene and cyclopentadiene by NOx: a ReaxFF molecular dynamics study

“…The way in which H-transfer leads to the ring opening of c-C 6 H 5 has not been found in previous studies, which should be of concern in high-temperature reactions. Linear-C 6 H 5 generated by Pathways (7-9) undergoes isomerization to form S6 and eventually decomposes into C 4 H 3 and C 2 H 2 , which agrees with previous studies 7,40 . Meanwhile, a great number of cyclopentadienyl radicals are produced by H-abstraction via H radicals.…”

“…Linear-C 6 H 5 generated by Pathways 7-9 undergoes isomerization to form S6 and eventually decomposes into C 4 H 3 and C 2 H 2 , which agrees with previous studies. 7,40 Fig. 7 shows the main pathways of c-C 5 H 6 pyrolysis.…”

External standard calibration method for high-repetition-rate shock tube kinetic studies with synchrotron-based time-of-flight mass spectrometry

“…temperature conditions from single-pulse shock tube experiments for pyrolysis of many single fuels at a nominal pressure of 20 bar. Some of the datasets used to develop the model were toluene 34,35 (100–200 ppm, T 5 1050–1700 K), and ethylbenzene 36 (100 ppm, T 5 950–1700 K) and their mixtures with small aliphatics (including reactions toluene + C 2 H x 37 and toluene + C 3 H x 35 at similar conditions). The simulations were performed with ANSYS CHEMKIN-Pro 2021 software using the batch reactor model with variable pressure.…”

“…In the analysis, the photoionization cross section of pyrene, estimated by Li, 32 was used for m / z 202. From prior single-pulse shock tube measurements 34 pyrene is one of the main isomers at m / z 202 and the small differences in photoionization cross sections of the different isomers will introduce little error. For clarity simulation results are not plotted.…”

Initiation reactions in the high temperature decomposition of styrene

“…Styrene is also formed in significant concentrations during the combustion and pyrolysis of aromatic molecules that are commonly found in fuels including alkylbenzenes 1 (e.g. toluene, [2][3][4] ethylbenzene, [5][6][7] n-propylbenzene, [8][9][10] n-butylbenzene [11][12][13][14] ), indane, 15 tetralin, 16 and biomass. 17 The global styrene market has been projected to reach over 33 Mt by the end of 2023, making the disposal of these products 18 and waste styrene monomer 19 a non-trivial matter.…”