Benzene precursors and formation routes in a stoichiometric cyclohexane flame

Law, Matthew E.; Westmoreland, Phillip R.; Cool, Terrill A.; Wang, Juan; Hansen, Nils; Taatjes, Craig A.; Kasper, Tina

doi:10.1016/j.proci.2006.07.259

Benzene precursors and formation routes in a stoichiometric cyclohexane flame

Journal Article · Fri Oct 27 04:00:00 EDT 2006 · Proceedings of the Combustion Institute

DOI:https://doi.org/10.1016/j.proci.2006.07.259· OSTI ID:1062534

Law, Matthew E. ^[1]; Westmoreland, Phillip R.; Cool, Terrill A.; Wang, Juan; Hansen, Nils; Taatjes, Craig A.; Kasper, Tina

Combustion Research Facility, Sandia National Laboratories, Livermore, CA 94551

Benzene formation was found to be dominated by stepwise radical dehydrogenation of cyclohexane in a stoichiometric flat flame of cyclohexane/O-2/32.5% Ar, 30.00 Torr pressure, and 35.0 cut s(-1) feed velocity. This route, involving H-abstractions and beta-scissions, is in contrast to conventional propargyl routes. Three types of analyses lead to this conclusion: identification of key flame species by mass and ionization energy; measurement and use of mole-fraction profiles in the flat flame; and mechanistic reactive-flow modeling of the flame, interpreted by analyzing the dominant reaction steps giving rise to the prediction. For relevant species, profiles of mole fraction were mapped by molecular-beam mass spectrometry in separate apparatuses with identical burners using electron ionization (UMass Amherst) and synchrotron VUV photoionization (LBNL ALS), respectively. In the latter, recently developed apparatus, ionization energies can be measured with greatly enhanced resolution, yielding improvements in species identification that include precise resolution of hydrocarbon isomers, crucial to the findings of this study.

Research Organization:: Cornell Univ., Ithaca, NY (United States)

Sponsoring Organization:: USDOE Office of Energy Research (ER)

DOE Contract Number:: FG02-01ER15180

OSTI ID:: 1062534

Report Number(s):: DOE-ER15180-25

Journal Information:: Proceedings of the Combustion Institute, Journal Name: Proceedings of the Combustion Institute Journal Issue: 1 Vol. 31; ISSN 1540-7489

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

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Benzene precursors and formation routes in a stoichiometric cyclohexane flame

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