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

S. M. 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

doi:10.1016/j.combustflame.2011.05.007

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

S. M. 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 journal › Article › peer-review

506 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 language	English (US)
Pages (from-to)	2338-2357
Number of pages	20
Journal	Combustion and Flame
Volume	158
Issue number	12
DOIs	https://doi.org/10.1016/j.combustflame.2011.05.007
State	Published - Dec 2011
Externally published	Yes

Keywords

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

ASJC Scopus subject areas

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

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1016/j.combustflame.2011.05.007

Cite this

Sarathy, S. M., Westbrook, C. K., Mehl, M., Pitz, W. J., Togbe, C., Dagaut, P., Wang, H., Oehlschlaeger, M. A., Niemann, U., Seshadri, K., Veloo, P. S., Ji, C., Egolfopoulos, F. N., & Lu, T. (2011). Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C₇ to C₂₀. Combustion and Flame, 158(12), 2338-2357. https://doi.org/10.1016/j.combustflame.2011.05.007

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AU - Dagaut, P.

AU - Wang, H.

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AU - Lu, T.

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