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Title: Initial Steps of Aromatic Ring Formation in a Laminar Premixed Fuel-Rich Cyclopentene Flame†

Abstract

A fuel-rich, nonsooting, premixed laminar cyclopentene flame (phi = 2.0) at 37.6 Torr (50 mbar) is investigated by flame-sampling photoionization molecular-beam mass spectrometry utilizing vacuum-ultraviolet synchrotron radiation. Mole fractions as a function of distance from the burner are measured for 49 intermediates with ion masses ranging from 2 (H-2) to 106 (C8H10), providing a broad database for flame modeling studies. The isomeric composition is resolved for most species, and the identification of several C4Hx, C7H6, and C7H8 isomers is discussed in detail. The presence of C5H5CCH/C5H4CCH2 and cycloheptatriene is revealed by comparisons between flame-sampled photoionization efficiency data and theoretical simulations, based on calculated ionization energies and Franck-Condon factors. This insight suggests a new potential molecular- weight growth mechanism that is characterized by C-5-C-7 ring enlargement reactions.

Authors:
; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Cornell University
Sponsoring Org.:
USDOE; USDOE IG Office of Audit Services (IG-30); Germantown Operations Office DOE
OSTI Identifier:
1062385
Report Number(s):
DOE-ER-15180-22
Journal ID: ISSN 1089-5639
DOE Contract Number:
FG02-01ER15180
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory; Journal Volume: 111; Journal Issue: 19
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; PHOTOIONIZATION MASS-SPECTROMETRY; PHOTOELECTRON-SPECTRA; IONIZATION-POTENTIALS; HYDROCARBON FORMATION; FORMATION MECHANISMS; PHOTO-IONIZATION; ALIPHATIC FUELS; COMBUSTION; ACETYLENE; ISOMERS

Citation Formats

Hansen, N., Kasper, T., Klippenstein, S. J., Westmoreland, P. R., Law, M. E., Taatjes, C. A., Kohse-Höinghaus, K., Wang, J., and Cool, T. A. Initial Steps of Aromatic Ring Formation in a Laminar Premixed Fuel-Rich Cyclopentene Flame†. United States: N. p., 2007. Web. doi:10.1021/jp0683317.
Hansen, N., Kasper, T., Klippenstein, S. J., Westmoreland, P. R., Law, M. E., Taatjes, C. A., Kohse-Höinghaus, K., Wang, J., & Cool, T. A. Initial Steps of Aromatic Ring Formation in a Laminar Premixed Fuel-Rich Cyclopentene Flame†. United States. doi:10.1021/jp0683317.
Hansen, N., Kasper, T., Klippenstein, S. J., Westmoreland, P. R., Law, M. E., Taatjes, C. A., Kohse-Höinghaus, K., Wang, J., and Cool, T. A. Tue . "Initial Steps of Aromatic Ring Formation in a Laminar Premixed Fuel-Rich Cyclopentene Flame†". United States. doi:10.1021/jp0683317.
@article{osti_1062385,
title = {Initial Steps of Aromatic Ring Formation in a Laminar Premixed Fuel-Rich Cyclopentene Flame†},
author = {Hansen, N. and Kasper, T. and Klippenstein, S. J. and Westmoreland, P. R. and Law, M. E. and Taatjes, C. A. and Kohse-Höinghaus, K. and Wang, J. and Cool, T. A.},
abstractNote = {A fuel-rich, nonsooting, premixed laminar cyclopentene flame (phi = 2.0) at 37.6 Torr (50 mbar) is investigated by flame-sampling photoionization molecular-beam mass spectrometry utilizing vacuum-ultraviolet synchrotron radiation. Mole fractions as a function of distance from the burner are measured for 49 intermediates with ion masses ranging from 2 (H-2) to 106 (C8H10), providing a broad database for flame modeling studies. The isomeric composition is resolved for most species, and the identification of several C4Hx, C7H6, and C7H8 isomers is discussed in detail. The presence of C5H5CCH/C5H4CCH2 and cycloheptatriene is revealed by comparisons between flame-sampled photoionization efficiency data and theoretical simulations, based on calculated ionization energies and Franck-Condon factors. This insight suggests a new potential molecular- weight growth mechanism that is characterized by C-5-C-7 ring enlargement reactions.},
doi = {10.1021/jp0683317},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 19,
volume = 111,
place = {United States},
year = {Tue May 01 00:00:00 EDT 2007},
month = {Tue May 01 00:00:00 EDT 2007}
}