Detailed Chemical Kinetic Modeling of Cyclohexane Oxidation

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A detailed chemical kinetic mechanism has been developed and used to study the oxidation of cyclohexane at both low and high temperatures. Reaction rate constant rules are developed for the low temperature combustion of cyclohexane. These rules can be used for in chemical kinetic mechanisms for other cycloalkanes. Since cyclohexane produces only one type of cyclohexyl radical, much of the low temperature chemistry of cyclohexane is described in terms of one potential energy diagram showing the reaction of cyclohexyl radical + O{sub 2} through five, six and seven membered ring transition states. The direct elimination of cyclohexene and HO{sub 2} ... continued below

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Silke, E J; Pitz, W J; Westbrook, C K & Ribaucour, M November 10, 2006.

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A detailed chemical kinetic mechanism has been developed and used to study the oxidation of cyclohexane at both low and high temperatures. Reaction rate constant rules are developed for the low temperature combustion of cyclohexane. These rules can be used for in chemical kinetic mechanisms for other cycloalkanes. Since cyclohexane produces only one type of cyclohexyl radical, much of the low temperature chemistry of cyclohexane is described in terms of one potential energy diagram showing the reaction of cyclohexyl radical + O{sub 2} through five, six and seven membered ring transition states. The direct elimination of cyclohexene and HO{sub 2} from RO{sub 2} is included in the treatment using a modified rate constant of Cavallotti et al. Published and unpublished data from the Lille rapid compression machine, as well as jet-stirred reactor data are used to validate the mechanism. The effect of heat loss is included in the simulations, an improvement on previous studies on cyclohexane. Calculations indicated that the production of 1,2-epoxycyclohexane observed in the experiments can not be simulated based on the current understanding of low temperature chemistry. Possible 'alternative' H-atom isomerizations leading to different products from the parent O{sub 2}QOOH radical were included in the low temperature chemical kinetic mechanism and were found to play a significant role.

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PDF-file: 60 pages; size: 0.4 Mbytes

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  • Journal Name: Journal of Physical Chemistry A, vol. 111, no. 19, January 12, 2007, pp. 3761-3775; Journal Volume: 111; Journal Issue: 19

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  • Report No.: UCRL-JRNL-226089
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 936972
  • Archival Resource Key: ark:/67531/metadc901778

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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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  • November 10, 2006

Added to The UNT Digital Library

  • Sept. 27, 2016, 1:39 a.m.

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  • Nov. 23, 2016, 3:04 p.m.

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Silke, E J; Pitz, W J; Westbrook, C K & Ribaucour, M. Detailed Chemical Kinetic Modeling of Cyclohexane Oxidation, article, November 10, 2006; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc901778/: accessed October 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.