A detailed kinetic modeling study of toluene oxidation in a premixed laminar flame

Tian, Z; Pitz, W J; Fournet, R; Glaude, P; Battin-Leclerc, F

doi:10.1016/j.proci.2010.06.063

Title: A detailed kinetic modeling study of toluene oxidation in a premixed laminar flame

Conference · Fri Dec 18 00:00:00 EST 2009

DOI:https://doi.org/10.1016/j.proci.2010.06.063· OSTI ID:990420

Tian, Z; Pitz, W J; Fournet, R; Glaude, P; Battin-Leclerc, F

An improved chemical kinetic model for the toluene oxidation based on experimental data obtained in a premixed laminar low-pressure flame with vacuum ultraviolet (VUV) photoionization and molecular beam mass spectrometry (MBMS) techniques has been proposed. The present mechanism consists of 273 species up to chrysene and 1740 reactions. The rate constants of reactions of toluene, decomposition, reaction with oxygen, ipso-additions and metatheses with abstraction of phenylic H-atom are updated; new pathways of C{sub 4} + C{sub 2} species giving benzene and fulvene are added. Based on the experimental observations, combustion intermediates such as fulvenallene, naphtol, methylnaphthalene, acenaphthylene, 2-ethynylnaphthalene, phenanthrene, anthracene, 1-methylphenanthrene, pyrene and chrysene are involved in the present mechanism. The final toluene model leads to an overall satisfactory agreement between the experimentally observed and predicted mole fraction profiles for the major products and most combustion intermediates. The toluene depletion is governed by metathese giving benzyl radicals, ipso-addition forming benzene and metatheses leading to C{sub 6}H{sub 4}CH{sub 3} radicals. A sensitivity analysis indicates that the unimolecular decomposition via the cleavage of a C-H bond has a strong inhibiting effect, while decomposition via C-C bond breaking, ipso-addition of H-atom to toluene, decomposition of benzyl radicals and reactions related to C{sub 6}H{sub 4}CH{sub 3} radicals have promoting effect for the consumption of toluene. Moreover, flow rate analysis is performed to illustrate the formation pathways of mono- and polycyclic aromatics.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

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

OSTI ID:: 990420

Report Number(s):: LLNL-PROC-421652; TRN: US201020%%368

Resource Relation:: Journal Volume: 33; Journal Issue: 1; Conference: Presented at: The 33rd International Symposium on Combustion, Beijing, China, Aug 01 - Aug 06, 2010

Country of Publication:: United States

Language:: English

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37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
30 DIRECT ENERGY CONVERSION
ANTHRACENE
AROMATICS
BENZENE
BENZYL RADICALS
CHRYSENE
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PHENANTHRENE
PHOTOIONIZATION
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SENSITIVITY ANALYSIS
TOLUENE

Title: A detailed kinetic modeling study of toluene oxidation in a premixed laminar flame

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