Detailed chemical kinetic reaction mechanisms for soy and rapeseed biodiesel fuels

C. K. Westbrook*, C. V. Naik, O. Herbinet, W. Pitz, M. Mehl, S. M. Sarathy, H. J. Curran

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

249 Scopus citations

Abstract

A detailed chemical kinetic reaction mechanism is developed for the five major components of soy biodiesel and rapeseed biodiesel fuels. These components, methyl stearate, methyl oleate, methyl linoleate, methyl linolenate, and methyl palmitate, are large methyl ester molecules, some with carbon. carbon double bonds, and kinetic mechanisms for them as a family of fuels have not previously been available. Of particular importance in these mechanisms are models for alkylperoxy radical isomerization reactions in which a C. C double bond is embedded in the transition state ring. The resulting kinetic model is validated through comparisons between predicted results and a relatively small experimental literature. The model is also used in simulations of biodiesel oxidation in jet-stirred reactor and intermediate shock tube ignition and oxidation conditions to demonstrate the capabilities and limitations of these mechanisms. Differences in combustion properties between the two biodiesel fuels, derived from soy and rapeseed oils, are traced to the differences in the relative amounts of the same five methyl ester components.

Original languageEnglish (US)
Pages (from-to)742-755
Number of pages14
JournalCombustion and Flame
Volume158
Issue number4
DOIs
StatePublished - Apr 2011
Externally publishedYes

Bibliographical note

Funding Information:
The authors thank Mr. Nathan Barnes for his assistance in carrying out some of the calculations used in this paper. This work was supported in part by the US Department of Energy, Office of Vehicle Technologies, and the authors thank program managers Gurpreet Singh and Kevin Stork for their support. This work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Keywords

  • Biofuels
  • Chemical kinetics
  • Reaction mechanisms

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering
  • Fuel Technology
  • Energy Engineering and Power Technology
  • General Physics and Astronomy

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