Propargyl Recombination: Estimation of the High Temperature, Low Pressure Rate Constant from Flame Measurements

Christian Lund Rasmussen, Martin Skov Skjøth-Rasmussen, Anker Jensen, Peter Glarborg

Research output: Contribution to journalConference articleResearchpeer-review

Abstract

The most important cyclization reaction in hydrocarbon flames is probably recombination of propargyl radicals. This reaction may, depending on reaction conditions, form benzene, phenyl or fulvene, as well as a range of linear products. A number of rate measurements have been reported for C3H3 + C3H3 at temperatures below 1000 K, while data at high temperature and low pressure only can be obtained from flames. In the present work, an estimate of the rate constant for the reaction at 1400 +/- 50 K and 20 Torr is obtained from analysis of the fuel-rich acetylene flame of Westmoreland, Howard, and Longwell. Based on an accurate modeling of the flame structure, in particular the concentration profile of propargyl, we estimate the rate constant by fitting the kinetic modeling predictions to the measured benzene and phenyl profiles. The best agreement is obtained with k = 1.3 x 10(12) cm(3)/mol-s, with C6H5 + H as the dominating product channel. The estimated uncertainty in this value, a factor of 5, mainly originates from the uncertainty in the measured propargyl radical profile, although other experimental and kinetic uncertainties also contribute. (c) 2004 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
Original languageEnglish
JournalProceedings of the Combustion Institute
Volume30
Issue number1
Pages (from-to)1023-1031
ISSN1540-7489
DOIs
Publication statusPublished - 2005
Event30th International Symposium on Combustion - Chicago, Illinois, United States
Duration: 25 Jul 200430 Jul 2004
Conference number: 30
http://www.sixinteractions.com/archive/combustion2004/

Conference

Conference30th International Symposium on Combustion
Number30
CountryUnited States
CityChicago, Illinois
Period25/07/200430/07/2004
Internet address

Keywords

  • Propargyl recombination
  • Benzene
  • Kinetics

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