Oxidation and combustion of the n-hexene isomers: a wide range kinetic modeling study

Mehl, M; Vanhove, G; Pitz, W J; Ranzi, E

doi:10.1016/j.combustflame.2008.07.004

Oxidation and combustion of the n-hexene isomers: a wide range kinetic modeling study

Conference · Wed Mar 12 00:00:00 EDT 2008

DOI:https://doi.org/10.1016/j.combustflame.2008.07.004· OSTI ID:928525

Mehl, M; Vanhove, G; Pitz, W J; Ranzi, E

A detailed chemical kinetic mechanism has been developed to study the oxidation of the straight-chain isomers of hexene over a wide range of operating conditions. The main features of this detailed kinetic mechanism, which includes both high and low temperature reaction pathways, are presented and discussed with special emphasis on the main classes of reactions involved in alkene oxidation. Simulation results have been compared with experimental data over a wide range of operating conditions including shock tube, jet stirred reactor and rapid compression machine. The different reactivities of the three isomers have been successfully predicted by the model. Isomerization reactions of the hexenyl radicals were found to play a significant role in the chemistry and interactions of the three n-hexene isomers. A comparative reaction flux analysis is used to verify and discuss the fundamental role of the double bond position in the isomerization reactions of alkenyl radicals, as well as the impact of the allylic site in the low and high temperature mechanism of fuel oxidation.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA

Sponsoring Organization:: USDOE

DOE Contract Number:: W-7405-ENG-48

OSTI ID:: 928525

Report Number(s):: LLNL-CONF-402286

Country of Publication:: United States

Language:: English

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29 ENERGY PLANNING, POLICY, AND ECONOMY
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Oxidation and combustion of the n-hexene isomers: a wide range kinetic modeling study

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