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

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Title

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

Creator

  • Author: Sakai, Y.
    Creator Type: Personal
  • Author: Miyoshi, A.
    Creator Type: Personal
  • Author: Koshi, M.
    Creator Type: Personal
  • Author: Pitz, W. J.
    Creator Type: Personal

Contributor

  • Sponsor: United States. Department of Energy.
    Contributor Type: Organization

Publisher

  • Name: Lawrence Livermore National Laboratory
    Place of Publication: Livermore, California
    Additional Info: Lawrence Livermore National Laboratory (LLNL), Livermore, CA

Date

  • Creation: 2008-01-09

Language

  • English

Description

  • Content Description: 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.
  • Physical Description: PDF-file: 35 pages; size: 0.2 Mbytes

Subject

  • Keyword: Acceleration
  • Keyword: Combustion
  • Keyword: Oxidation
  • Keyword: Oxygen
  • STI Subject Categories: 30 Direct Energy Conversion
  • Keyword: Engines
  • STI Subject Categories: 37 Inorganic, Organic, Physical And Analytical Chemistry
  • Keyword: Aromatics
  • Keyword: Kinetics
  • Keyword: Simulation
  • Keyword: Toluene
  • Keyword: Ignition
  • Keyword: Mixtures
  • Keyword: Alkenes
  • Keyword: Benzyl Radicals
  • Keyword: Shock Tubes

Source

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

Collection

  • Name: Office of Scientific & Technical Information Technical Reports
    Code: OSTI

Institution

  • Name: UNT Libraries Government Documents Department
    Code: UNTGD

Resource Type

  • Article

Format

  • Text

Identifier

  • 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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