First-Principles Chemical Kinetic Modeling of Methyl trans -3-Hexenoate Epoxidation by HO 2 - Archive ouverte HAL Access content directly
Journal Articles Journal of Physical Chemistry A Year : 2017

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

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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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hal-01760363 , version 1 (06-04-2018)

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

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