First-Principles Chemical Kinetic Modeling of Methyl trans -3-Hexenoate Epoxidation by HO 2

Abstract : The design of innovative combustion processes relies on a comprehensive understanding of biodiesel oxidation kinetics. The present study aims at unraveling the reaction mechanism involved in the epoxidation of a realistic biodiesel surrogate, methyl trans-3-hexenoate, by hydroperoxy radicals using a bottom-up theoretical kinetics methodology. The obtained rate constants are in good agreement with experimental data for alkene epoxidation by HO2. The impact of temperature and pressure on epoxidation pathways involving H-bonded and non-H-bonded conformers was assessed. The obtained rate constant was finally implemented into a state-of-the-art detailed combustion mechanism, resulting in fairly good agreement with engine experiments.
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Journal articles
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https://hal-ifp.archives-ouvertes.fr/hal-01760363
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Submitted on : Friday, April 6, 2018 - 11:27:37 AM
Last modification on : Thursday, February 7, 2019 - 4:43:40 PM

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Stefania Cagnina, André Nicolle, Theodorus de Bruin, Youri Georgievskii, Stephen Klippenstein. First-Principles Chemical Kinetic Modeling of Methyl trans -3-Hexenoate Epoxidation by HO 2. Journal of Physical Chemistry A, American Chemical Society, 2017, 121 (9), pp.1909 - 1915. ⟨10.1021/acs.jpca.7b00519⟩. ⟨hal-01760363⟩

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