Exploring old and new benzene formation pathways in low-pressure premixed flames of aliphatic fuels

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A modeling study of benzene and phenyl radical formation is performed for three low-pressure premixed laminar flat flames having an unsaturated C{sub 2} or C{sub 3} hydrocarbon fuel (acetylene, ethylene, and propene). Predictions using three published detailed elementary-step chemical kinetics mechanisms are tested against MBMS species profile data for all three flames. The differences between the three mechanisms predictive capabilities are explored, with an emphasis on benzene formation pathways. A new chemical kinetics mechanism is created combining features of all three published mechanisms. Included in the mechanism are several novel benzene formation reactions involving combinations of radicals such as C{sub ... continued below

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34 p.

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Pope, Christopher J. & Miller, James A. December 13, 2000.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA (United States)
    Place of Publication: Albuquerque, New Mexico

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Description

A modeling study of benzene and phenyl radical formation is performed for three low-pressure premixed laminar flat flames having an unsaturated C{sub 2} or C{sub 3} hydrocarbon fuel (acetylene, ethylene, and propene). Predictions using three published detailed elementary-step chemical kinetics mechanisms are tested against MBMS species profile data for all three flames. The differences between the three mechanisms predictive capabilities are explored, with an emphasis on benzene formation pathways. A new chemical kinetics mechanism is created combining features of all three published mechanisms. Included in the mechanism are several novel benzene formation reactions involving combinations of radicals such as C{sub 2}H+C{sub 4}H{sub 5}, and C{sub 5}H{sub 3}+CH{sub 3}. Reactions forming fulvene (a benzene isomer) are included, such as C{sub 3}H{sub 3}+C{sub 3}H{sub 5},as well as fulvene-to-benzene reactions. Predictions using the new mechanism show virtually all of the benzene and phenyl radical to be formed by reactions of either C{sub 3}H{sub 3}+C{sub 3}H{sub 3} or C{sub 3}H{sub 3}+C{sub 3}H{sub 5}, with the relative importance being strongly dependent upon the fuel. C{sub 5}H{sub 3}+CH{sub 3} plays a minor role in fulvene formation in the acetylene flame. The C{sub 2}H{sub x}+C{sub 4}H{sub 4} reactions do not contribute noticeably to benzene or phenyl radical formation in these flames, sometimes being a major decomposition channel for either fulvene or phenyl radical. The formation pathways for C{sub 3}H{sub 3} and C{sub 3}H{sub 5}are delineated for the three flames; while the key reactions differ from flame to flame, CH{sub 2}+C{sub 2}H{sub 2} {Longleftrightarrow} C{sub 3}H{sub 3}+H is important for all three flames.

Physical Description

34 p.

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OSTI as DE00751237

Medium: P; Size: 34 pages

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  • 28th Combustion Symposium, Edinburgh, Scotland (GB), 07/30/2000--08/04/2000

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  • Report No.: SAND8490C
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 751237
  • Archival Resource Key: ark:/67531/metadc709918

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  • December 13, 2000

Added to The UNT Digital Library

  • Sept. 12, 2015, 6:31 a.m.

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  • April 12, 2017, 1:41 p.m.

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Pope, Christopher J. & Miller, James A. Exploring old and new benzene formation pathways in low-pressure premixed flames of aliphatic fuels, article, December 13, 2000; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc709918/: accessed June 20, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.