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

by M. Sarathya, C. Westbrooka, M. Mehla, W.Pitza, C. Togbeb, P. Dagautb, H. Wangc, M. Oehlschlaegerc, U. Niemannd, K. Seshadrid, P. Velooe, C. Jie, F. Egolfopoulose, T. Luf


Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C7 to C20.
Combustion and Flame
Volume 158, Issue 12, December 2011, Pages 2338–2357


​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–C16n-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.


2-methylheptane Iso-alkanes n-Alkanes 2-Methylalkanes Chemical Kinetic Modeling Mechanism Reduction

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