Title of Paper:Construction of Skeletal Oxidation Mechanisms for the Saturated Fatty Acid Methyl Esters from Methyl Butanoate to Methyl PaImitate

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Date of Publication:2015-02-01

Journal:ENERGY & FUELS

Included Journals:SCIE、EI、Scopus

Volume:29

Issue:2

Page Number:1076-1089

ISSN No.:0887-0624

Abstract:A series of skeletal oxidation mechanisms for the saturated fatty acid methyl esters (FAMEs) from methyl butanoate to methyl palmitate were developed on the basis of a decoupling methodology with special emphasis on engine-relevant conditions from low to high temperatures at high pressures. When detailed H-2/CO/C1, reduced C2C3, and skeletal C4Cn submechanisms are introduced, the final mechanism consists of 42 species and around 135 reactions for each methyl ester. Both the high-temperature reactions of the methyl ester moiety and the low-temperature reactions of the aliphatic chain of the ester are included in the mechanism. The skeletal mechanisms were verified against experimental data in shock tubes, jet-stirred reactors, flow reactors, and premixed and opposite flames over the temperatures from 500 to 1700 K at pressures of 150 atm from fuel-lean to fuel-rich mixtures. An overall satisfactory agreement between the measurements and computational results was achieved for all of the saturated methyl esters, especially for the large saturated methyl esters with a long aliphatic main chain. The results also indicate that the ignition delay time and the consumption of reactants could be reproduced by employing a skeletal C4Cn submechanism reasonably well. In addition, the evolution of major products and flame propagation and extinction characteristics were satisfactorily reproduced because the detailed H-2/CO/C1 mechanism was used. The compact size makes it easy to integrate the mechanism into multi-dimensional computational fluid dynamics (CFD) simulation.