First-Principles Chemical Kinetic Modeling of Methyl trans-3-Hexenoate Epoxidation by HO2 | Zendy

Stefania Cagnina | Zendy; André Nicolle | Zendy; Theodorus de Bruin | Zendy; Yuri Georgievskii | Zendy; Stephen J. Klippenstein | Zendy

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First-Principles Chemical Kinetic Modeling of Methyl trans-3-Hexenoate Epoxidation by HO₂

Author(s) -

Stefania Cagnina,

André Nicolle,

Theodorus de Bruin,

Yuri Georgievskii,

Stephen J. Klippenstein

Publication year - 2017

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/acs.jpca.7b00519

Subject(s) - kinetics , reaction rate constant , chemistry , conformational isomerism , combustion , radical , alkene , computational chemistry , kinetic energy , reaction mechanism , chemical kinetics , thermodynamics , mechanism (biology) , organic chemistry , catalysis , physics , molecule , quantum mechanics

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 HO 2 . 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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