Combustion Chemistry of Enols:  Possible Ethenol Precursors in Flames

Taatjes, Craig A.; Hansen, Nils; Miller, James A.; Cool, Terrill A.; Wang, Juan; Westmoreland, Phillip R.; Law, Matthew E.; Kasper, Tina; Kohse-Höinghaus, Katharina

doi:10.1021/jp0547313

Combustion Chemistry of Enols: Possible Ethenol Precursors in Flames

Journal Article · Thu Dec 01 04:00:00 EST 2005 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/jp0547313· OSTI ID:1062548

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

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

Before the recent discovery that enols are intermediates in many flames, they appeared in no combustion models. Furthermore, little is known about enols' flame chemistry. Enol formation in low-pressure flames takes place in the preheat zone, and its precursors are most likely fuel species or the early products of fuel decomposition. The OH + ethene reaction has been shown to dominate ethenol production in ethene flames although this reaction has appeared insufficient to describe ethenol formation in all hydrocarbon oxidation systems. In this work, the mole fraction profiles of ethenol in several representative low-pressure flames are correlated with those of possible precursor species as a means for judging likely formation pathways in flames. These correlations and modeling suggest that the reaction of OH with ethene is in fact the dominant source of ethenol in many hydrocarbon flames, and that addition-elimination reactions of OH with other alkenes are also likely to be responsible for enol formation in flames. On this basis, enols are predicted to be minor intermediates in most flames and should be most prevalent in olefinic flames where reactions of the fuel with OH can produce enols directly.

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

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: FG02-01ER15180

OSTI ID:: 1062548

Report Number(s):: DOE-ER15180-31

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 9 Vol. 110; ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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