A single pulse shock tube study of pentene isomer pyrolysis

Nagaraja, Shashank S.
Power, Jennifer
Kukkadapu, Goutham
Dong, Shijun
Wagnon, Scott W.
Pitz, William J.
Curran, Henry J.
Nagaraja, Shashank S., Power, Jennifer, Kukkadapu, Goutham, Dong, Shijun, Wagnon, Scott W., Pitz, William J., & Curran, Henry J. (2021). A single pulse shock tube study of pentene isomer pyrolysis. Proceedings of the Combustion Institute, 38(1), 881-889. doi:
A single-pulse shock tube study of the four pentene isomers is carried out at 2¿±¿0.16¿bar and 900¿1600¿K. C1 to C6 species profiles were recorded using gas chromatography mass spectrometry analyses. The species are identified using mass spectrometry and quantified by flame ionization detection. High-pressure limiting and pressure-dependent rate constants for 2M1B, 2M2B and 3M1B¿+¿¿ were calculated using RRKM theory with a Master Equation (ME) analysis using the Master Equation System Solver, MESS. A mechanism was formulated based on rate rules and theoretical calculations. Comparisons between experimental results and model simulations are provided for all of the five pentene isomers investigated with satisfactory agreement. Furthermore, an insight is provided into the influence of molecular structure on the reactivity of pyrolysis chemistry. Interestingly, it is found that the HACA mechanism is much less prominent for benzene formation compared to the role of cyclopentadienyl radical recombination with methyl radicals and also the recombination of propargyl radicals.
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Attribution 4.0 International (CC BY 4.0)