Ab Initio and Kinetic Modeling Studies of Formic Acid Oxidation

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Article on ab initio and kinetic modeling studies of formic acid oxidation.

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24 p.

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Marshall, Paul & Glarborg, Peter 2015.

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Article on ab initio and kinetic modeling studies of formic acid oxidation.

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24 p.

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Abstract: A detailed chemical kinetic model for oxidation of formic acid (HOCHO) in flames has been developed, based on theoretical work and data from literature. Ab initio calculations were used to obtain rate coefficients for reactions of HOCHO with H, O, and HO2. Modeling predictions with the mechanism have been compared to the experimental results of de Wilde and van Tiggelen (1968) who measured the laminar burning velocities for HOCHO flames over a range of stoichiometries and dilution ratios. The modeling predictions are generally satisfactory. The governing reaction mechanisms are outlined based on calculations with the kinetic model. Formic acid is consumed mainly by reaction with OH, yielding OCHO, which dissociates rapidly to CO2 + H, and HOCO, which may dissociate to CO + OH or CO2 + H, or react with H, OH, or O2 to form more stable products. The branching fraction of the HOCHO + OH reaction, as well as the fate of HOCO, determines the oxidation rate of formic acid. At lower temperatures HO2, formed from HOCO + O2, is an important chain carrier and modeling predictions become sensitive to the HOCHO + HO2 reaction.

This is the accepted manuscript version of the article. Reprinted with permission from Elsevier Science Ltd., all rights reserved. The final definitive version is available here: http://www.sciencedirect.com/science/article/pii/S1540748914000947

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  • Proceedings of the Combustion Institute, 2015, Amsterdam: Elsevier Science Ltd., pp. 153-160

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  • Publication Title: Proceedings of the Combustion Institute
  • Volume: 35
  • Issue: 1
  • Page Start: 153
  • Page End: 160
  • Peer Reviewed: Yes

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  • 2015

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  • Oct. 7, 2015, midnight

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Marshall, Paul & Glarborg, Peter. Ab Initio and Kinetic Modeling Studies of Formic Acid Oxidation, article, 2015; [Amsterdam, Netherlands]. (digital.library.unt.edu/ark:/67531/metadc725873/: accessed November 18, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.