Experimental and kinetic modeling study on methylcyclohexane pyrolysis and combustion

Zhandong Wang, Lili Ye, Wenhao Yuan, Lidong Zhang, Yizun Wang, Zhanjun Cheng, Feng Zhang*, Fei Qi

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

68 Scopus citations

Abstract

Methylcyclohexane is the simplest alkylated cyclohexane, and has been broadly used as the representative cycloalkane component in fuel surrogates. Understanding its combustion chemistry is crucial for developing kinetic models of larger cycloalkanes and practical fuels. In this work, the synchrotron vacuum ultraviolet photoionization mass spectrometry combined with molecular-beam sampling was used to investigate the species formed during the pyrolysis of methylcyclohexane and in premixed flame of methylcyclohexane. A number of pyrolysis and flame intermediates were identified and quantified, especially including radicals (e.g. CH3, C3H3, C3H5 and C5H5) and cyclic C6- and C7-intermediates (benzene, 1,3-cyclohexadiene, cyclohexene, toluene, C7H10 and C7H12, etc.). In particular, the observation of cyclic C6- and C7-intermediates provides important experimental evidence to clarify the special formation channels of toluene and benzene which were observed with high concentrations in both pyrolysis and flame of methylcyclohexane. Furthermore, the rate constants of H-abstraction of methylcyclohexane via H attack, and the isomerization and decomposition of the formed cyclic C7H13 radicals were calculated in this work. A kinetic model of methylcyclohexane combustion with 249 species and 1570 reactions was developed including a new sub-mechanism of MCH. The rate of production and sensitivity analysis were carried out to elucidate methylcyclohexane consumption, and toluene and benzene formation under various pyrolytic and flame conditions. Furthermore, the present kinetic model was also validated by experimental data from literatures on speciation in premixed flames, ignition delays and laminar flame speeds.

Original languageEnglish (US)
Pages (from-to)84-100
Number of pages17
JournalCombustion and Flame
Volume161
Issue number1
DOIs
StatePublished - Jan 1 2014

Keywords

  • Kinetic modeling
  • Methylcyclohexane
  • Premixed flame
  • Pyrolysis
  • Synchrotron VUV photoionization mass spectrometry

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Fuel Technology
  • Energy Engineering and Power Technology
  • Physics and Astronomy(all)

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