Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C7 to C20

Subram Sarathy*, C. K. Westbrook, M. Mehl, W. J. Pitz, C. Togbe, P. Dagaut, H. Wang, M. A. Oehlschlaeger, U. Niemann, K. Seshadri, P. S. Veloo, C. Ji, F. N. Egolfopoulos, T. Lu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

392 Scopus citations

Abstract

Conventional petroleum jet and diesel fuels, as well as alternative Fischer-Tropsch (FT) fuels and hydrotreated renewable jet (HRJ) fuels, contain high molecular weight lightly branched alkanes (i.e., methylalkanes) and straight chain alkanes (n-alkanes). Improving the combustion of these fuels in practical applications requires a fundamental understanding of large hydrocarbon combustion chemistry. This research project presents a detailed and reduced chemical kinetic mechanism for singly methylated iso-alkanes (i.e., 2-methylalkanes) ranging from C7 to C20. The mechanism also includes an updated version of our previously published C8-C16 n-alkanes model. The complete detailed mechanism contains approximately 7200 species 31400 reactions. The proposed model is validated against new experimental data from a variety of fundamental combustion devices including premixed and non-premixed flames, perfectly stirred reactors and shock tubes. This new model is used to show how the presence of a methyl branch affects important combustion properties such as laminar flame propagation, ignition, and species formation.

Original languageEnglish (US)
Pages (from-to)2338-2357
Number of pages20
JournalCombustion and Flame
Volume158
Issue number12
DOIs
StatePublished - Dec 1 2011

Keywords

  • 2-Methylalkanes
  • 2-Methylheptane
  • Chemical kinetic modeling
  • Iso-alkanes
  • Mechanism reduction
  • N-Alkanes

ASJC Scopus subject areas

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

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