Pyrolysis of Cyclohexane and 1-Hexene at High Temperatures and Pressures—A Photoionization Mass Spectrometry Study

Robert S. Tranter (), Colin Banyon, Ryan E. Hawtof and Keunsoo Kim
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Robert S. Tranter: Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 S. Cass Ave., Lemont, IL 60439, USA
Colin Banyon: Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 S. Cass Ave., Lemont, IL 60439, USA
Ryan E. Hawtof: Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA 02139, USA
Keunsoo Kim: Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 S. Cass Ave., Lemont, IL 60439, USA

Energies, 2023, vol. 16, issue 24, 1-20

Abstract: Cycloalkanes are important components of a wide range of fuels. However, there are few experimental data at simultaneously high temperatures and pressures similar to those found in practical systems. Such data are necessary for developing and testing chemical kinetic models. In this study, data relevant to cycloalkane pyrolysis were obtained from high repetition rate shock tube experiments coupled with synchrotron-based photoionization mass spectrometry diagnostics. The pyrolysis of cyclohexane was studied over 1270–1550 K and ~9 bar, while the more reactive primary decomposition product, 1-hexene, was studied at 1160–1470 K and ~5 bar. Insights into the decomposition of the parent molecules, the formation of primary products and the production of aromatic species were gained. Simulations were performed with models for cyclohexane and 1-hexene that were based on literature models. The results indicate that over several hundred microseconds reaction time at high pressures and temperatures the pyrolysis of cyclohexane is largely dominated by reactions initiated by cyclohexyl radicals. Furthermore, good agreement between the simulations and the experiments were observed for cyclohexane and 1-hexene with a modified version of the cyclohexane model. Conversely, the 1-hexene model did not reproduce the experimental observations.

Keywords: shock tubes; chemical kinetic simulations; cycloalkanes; 1-alkenes; time-of-flight mass spectrometry (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2023
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