Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2

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Article on glyoxal oxidation mechanism and implications for the reactions HCO + O2 and OCHCHO + HO2.

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11 p.

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Faßheber, Nancy; Friedrichs, Gernot; Marshall, Paul & Glarborg, Peter January 22, 2015.

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Article on glyoxal oxidation mechanism and implications for the reactions HCO + O2 and OCHCHO + HO2.

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11 p.

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Reprinted with permission from the Journal of Physical Chemistry A. Copyright 2015 American Chemical Society.

Abstract: A detailed mechanism for the thermal decomposition and oxidation of the flame intermediate glyoxal (OCHCHO) has been assembled from available theoretical and experimental literature data. The modeling capabilities of this extensive mechanism have been tested by simulating experimental HCO profiles measured at intermediate and high temperatures in previous glyoxal photolysis and pyrolysis studies. Additionally, new experiments on glyoxal pyrolysis and oxidation have been performed with glyoxal and glyoxal/oxygen mixtures in Ar behind shock waves at temperatures of 1285–1760 K at two different total density ranges. HCO concentration–time profiles have been detected by frequency modulation spectroscopy at a wavelength of λ = 614.752 nm. The temperature range of available direct rate constant data of the high-temperature key reaction HCO + O2 → CO + HO2 has been extended up to 1705 K and confirms a temperature dependence consistent with a dominating direct abstraction channel. Taking into account available literature data obtained at lower temperatures, the following rate constant expression is recommended over the temperature range 295 K < T < 1705 K: k1/(cm3 mol–1 s–1) = 6.92 × 106 × T1.90 × exp(+5.73 kJ/mol/RT). At intermediate temperatures, the reaction OCHCHO + HO2 becomes more important. A detailed reanalysis of previous experimental data as well as more recent theoretical predictions favor the formation of a recombination product in contrast to the formerly assumed dominating and fast OH-forming channel. Modeling results of the present study support the formation of HOCH(OO)CHO and provide a 2 orders of magnitude lower rate constant estimate for the OH channel. Hence, low-temperature generation of chain carriers has to be attributed to secondary reactions of HOCH(OO)CHO.

This article is part of the 100 Years of Combustion Kinetics at Argonne. A Festschrift for Lawrence B. Harding, Joe V. Michael, and Albert F. Wagner special issue.

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  • Journal of Physical Chemistry A, 119(28), American Chemical Society, January 22, 2015, pp. 1-11

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  • Publication Title: Journal of Physical Chemistry A
  • Volume: 119
  • Issue: 28
  • Page Start: 7305
  • Page End: 7315
  • Peer Reviewed: Yes

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  • January 22, 2015

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  • Aug. 20, 2015, 9:49 p.m.

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  • Dec. 11, 2023, 11:12 a.m.

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Faßheber, Nancy; Friedrichs, Gernot; Marshall, Paul & Glarborg, Peter. Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2, article, January 22, 2015; [Washington, D.C.]. (https://digital.library.unt.edu/ark:/67531/metadc699769/: accessed April 24, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Arts and Sciences.

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