H-Abstraction reactions by OH, HO2, O, O2 and benzyl radical addition to O2 and their implications for kinetic modelling of toluene oxidation

Pelucchi, Matteo; Cavallotti, C.; Faravelli, T.; Klippenstein, S. J.

doi:10.1039/c7cp07779c

Title: H-Abstraction reactions by OH, HO₂, O, O₂ and benzyl radical addition to O₂ and their implications for kinetic modelling of toluene oxidation

Journal Article · Thu Jan 25 00:00:00 EST 2018 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c7cp07779c· OSTI ID:1461435

^[1];

^[2]

Materials and Chemical Engineering “G. Natta”, Milan (Italy)
Argonne National Lab. (ANL), Argonne, IL (United States)

Here, alkylated aromatics constitute a significant fraction of the components commonly found in commercial fuels. Toluene is typically considered as a reference fuel. Together with n-heptane and iso-octane, it allows for realistic emulations of the behavior of real fuels by the means of surrogate mixture formulations. Moreover, it is a key precursor for the formation of poly-aromatic hydrocarbons, which are of relevance to understanding soot growth and oxidation mechanisms. In this study the POLIMI kinetic model is first updated based on the literature and on recent kinetic modelling studies of toluene pyrolysis and oxidation. Then, important reaction pathways are investigated by means of high-level theoretical methods, thereby advancing the present knowledge on toluene oxidation. H-Abstraction reactions by OH, HO₂, O and O₂, and the reactivity on the multi well benzyl-oxygen (C₆H₅CH₂ + O₂) potential energy surface (PES) were investigated using electronic structure calculations, transition state theory in its conventional, variational, and variable reaction coordinate forms (VRC-TST), and master equation calculations. Exploration of the effect on POLIMI model performance of literature rate constants and of the present calculations provides valuable guidelines for implementation of the new rate parameters in existing toluene kinetic models.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1461435

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 20, Issue 16; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
PAH Oxidation
Theoretical Chemical Kinetics
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Title: H-Abstraction reactions by OH, HO2, O, O2 and benzyl radical addition to O2 and their implications for kinetic modelling of toluene oxidation

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Title: H-Abstraction reactions by OH, HO₂, O, O₂ and benzyl radical addition to O₂ and their implications for kinetic modelling of toluene oxidation