A Kinetic Modeling study on the Oxidation of Primary Reference Fuel?Toluene Mixtures Including Cross Reactions between Aromatics and Aliphatics

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A detailed chemical kinetic model for the mixtures of Primary Reference Fuel (PRF: n-heptane and iso-octane) and toluene has been proposed. This model is divided into three parts; a PRF mechanism [T. Ogura et al., Energy & Fuels 21 (2007) 3233-3239], toluene sub-mechanism and cross reactions between PRF and toluene. Toluene sub-mechanism includes the low temperature kinetics relevant to engine conditions. A chemical kinetic mechanism proposed by Pitz et al. [Proc. the 2nd Joint Meeting of the U.S. Combust. Institute (2001)] was used as a starting model and modified by updating rate coefficients. Theoretical estimations of rate coefficients were performed ... continued below

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Sakai, Y; Miyoshi, A; Koshi, M & Pitz, W J January 9, 2008.

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A detailed chemical kinetic model for the mixtures of Primary Reference Fuel (PRF: n-heptane and iso-octane) and toluene has been proposed. This model is divided into three parts; a PRF mechanism [T. Ogura et al., Energy & Fuels 21 (2007) 3233-3239], toluene sub-mechanism and cross reactions between PRF and toluene. Toluene sub-mechanism includes the low temperature kinetics relevant to engine conditions. A chemical kinetic mechanism proposed by Pitz et al. [Proc. the 2nd Joint Meeting of the U.S. Combust. Institute (2001)] was used as a starting model and modified by updating rate coefficients. Theoretical estimations of rate coefficients were performed for toluene and benzyl radical reactions important at low temperatures. Cross-reactions between alkane, alkene, and aromatics were also included in order to account for the acceleration by the addition of toluene into iso-octane recently found in the shock tube study of the ignition delay [Y. Sakai et al, SAE 2007-01-4014 (2007)]. Validations of the model were performed with existing shock tube and flow tube data. The model well predicts the ignition characteristics of toluene and PRF/Toluene mixtures under the wide range of temperatures (500-1700 K) and pressures (2-50 atm). It is found that reactions of benzyl radical with oxygen molecule determine the reactivity of toluene at low temperature. Although the effect of toluene addition to iso-octane is not fully resolved, the reactions of alkene with benzyl radical have the possibility to account for the kinetic interactions between PRF and toluene.

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PDF-file: 35 pages; size: 0.2 Mbytes

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  • Presented at: 32nd International Symposium on Combustion, Montreal, Canada, Aug 03 - Aug 08, 2008

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  • Report No.: LLNL-PROC-400384
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 944305
  • Archival Resource Key: ark:/67531/metadc902606

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  • January 9, 2008

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  • Sept. 27, 2016, 1:39 a.m.

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  • Nov. 29, 2016, 4:40 p.m.

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Sakai, Y; Miyoshi, A; Koshi, M & Pitz, W J. A Kinetic Modeling study on the Oxidation of Primary Reference Fuel?Toluene Mixtures Including Cross Reactions between Aromatics and Aliphatics, article, January 9, 2008; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc902606/: accessed September 22, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.