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

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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 ... continued below

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Mehl, M; Vanhove, G; Pitz, W J & Ranzi, E March 12, 2008.

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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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PDF-file: 45 pages; size: 0.3 Mbytes

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  • Presented at: WSS/CI Spring 2008 Technical Meeting, Los Angeles, CA, United States, Mar 17 - Mar 18, 2008

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  • Report No.: LLNL-CONF-402286
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 928525
  • Archival Resource Key: ark:/67531/metadc902029

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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  • March 12, 2008

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  • Sept. 27, 2016, 1:39 a.m.

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  • Nov. 30, 2016, 3:06 p.m.

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Mehl, M; Vanhove, G; Pitz, W J & Ranzi, E. Oxidation and combustion of the n-hexene isomers: a wide range kinetic modeling study, article, March 12, 2008; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc902029/: accessed October 16, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.