Experimental and kinetic modeling study of n-butanol pyrolysis and combustion

Jianghuai Cai, Lidong Zhang, Feng Zhang, Zhandong Wang, Zhanjun Cheng, Wenhao Yuan, Fei Qi*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

135 Scopus citations


n-Butanol pyrolysis in a flow reactor was investigated at the pressures of 5, 30, 80, 200, and 760 Torr. Synchrotron vacuum ultraviolet photoionization mass spectrometry was used for the identification of pyrolysis species and the measurement of their mole fractions. A detailed kinetic model consisting of 121 species and 658 reactions was developed to simulate the n-butanol pyrolysis. To enhance the accuracy of the model, the rate constants of unimolecular reactions of n-butanol and β-scission reactions of four n-butanol radicals (C 4H 8OH) were calculated with the variable reaction coordinate-transition-state theory (VRC-TST) and the Rice-Ramsperger-Kassel- Marcus (RRKM) theory coupled with the master equation method. These rates are very sensitive to the mole fractions of pyrolysis species and have been well-validated by the pyrolysis experiment. The model was further validated by the low-pressure premixed flames at different equivalence ratios, oxidation data from the jet-stirred reactor, and ignition delay times. The comparison between predicted and measured results exhibited a good performance of this model. The reaction product analysis and sensitivity analysis were performed to elucidate the chemistry under different conditions.

Original languageEnglish (US)
Pages (from-to)5550-5568
Number of pages19
JournalEnergy and Fuels
Issue number9
StatePublished - Sep 20 2012
Externally publishedYes

ASJC Scopus subject areas

  • General Chemical Engineering
  • Fuel Technology
  • Energy Engineering and Power Technology


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