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

doi:10.1016/j.combustflame.2010.10.020

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 journal › Article › peer-review

257 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 language	English (US)
Pages (from-to)	742-755
Number of pages	14
Journal	Combustion and Flame
Volume	158
Issue number	4
DOIs	https://doi.org/10.1016/j.combustflame.2010.10.020
State	Published - Apr 2011
Externally published	Yes

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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10.1016/j.combustflame.2010.10.020

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title = "Detailed chemical kinetic reaction mechanisms for soy and rapeseed biodiesel fuels",

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.",

keywords = "Biofuels, Chemical kinetics, Reaction mechanisms",

author = "Westbrook, {C. K.} and Naik, {C. V.} and O. Herbinet and W. Pitz and M. Mehl and Sarathy, {S. M.} and Curran, {H. J.}",

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. ",

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AU - Westbrook, C. K.

AU - Naik, C. V.

AU - Herbinet, O.

AU - Pitz, W.

AU - Mehl, M.

AU - Sarathy, S. M.

AU - Curran, H. J.

N1 - 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.

PY - 2011/4

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N2 - 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.

AB - 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.

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Detailed chemical kinetic reaction mechanisms for soy and rapeseed biodiesel fuels

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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