An updated comprehensive chemical kinetic model of C8-C20 n-alkanes

Goutham Kukkadapu*, Scott W. Wagnon, Marco Mehl, Kuiwen Zhang, Charles Westbrook, William J. Pitz, M. J. McNenly, Subram Sarathy, Anne Rodriguez, Olivier Herbinet, Frédérique Battin-Leclerc, Chih Jen Sung

*Corresponding author for this work

Research output: Contribution to conferencePaperpeer-review

1 Scopus citations

Abstract

Large n-alkanes are important reference components in the formulation of surrogates for Jet and Diesel fuels. This work focuses on the kinetics of n-alkanes larger than n-heptane with carbon chain length varying between 8 (n-octane) to 20 (n-eicosane) through newly acquired experimental data and detailed kinetic modeling. Extending the previous work by Zhang et al. on n-heptane, recent literature quantum chemical calculations have been used to generate a new set of consistent reaction rate rules for large alkanes. Based on these rules, the existing LLNL kinetic mechanisms for large n-alkanes has been revised and the model results have been compared to literature data and new stirred reactor experiments including important low temperature oxidation intermediates. The optimized model had generally been found to perform a good job against experimental data from current study and archived shock tube, and jet stirred reactor data in the literature.

Original languageEnglish (US)
StatePublished - Jan 1 2017
Event10th U.S. National Combustion Meeting - College Park, United States
Duration: Apr 23 2017Apr 26 2017

Conference

Conference10th U.S. National Combustion Meeting
CountryUnited States
CityCollege Park
Period04/23/1704/26/17

Keywords

  • Alkanes
  • Detailed chemical kinetic model
  • Diesel surrogates
  • Ignition

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physical and Theoretical Chemistry
  • Mechanical Engineering

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