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

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

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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.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1461435

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

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Kinetics of the hydrogen abstraction alkane + O2 → alkyl + HO2 reaction class: an application of the reaction class transition state theory Baradyn, Maciej; Ratkiewicz, Artur Structural Chemistry, Vol. 31, Issue 2 https://doi.org/10.1007/s11224-019-01459-x	journal	December 2019
Detailed kinetics of substituted phenolic species in pyrolysis bio-oils Pelucchi, Matteo; Cavallotti, Carlo; Cuoci, Alberto Reaction Chemistry & Engineering, Vol. 4, Issue 3 https://doi.org/10.1039/c8re00198g	journal	January 2019
Accurate entropy calculation for large flexible hydrocarbons using a multi-structural 2-dimensional torsion method Wu, Junjun; Ning, Hongbo; Xu, Xuefei Physical Chemistry Chemical Physics, Vol. 21, Issue 19 https://doi.org/10.1039/c9cp00191c	journal	January 2019
Theoretical study of sensitive reactions in phenol decomposition Pratali Maffei, Luna; Pelucchi, Matteo; Faravelli, Tiziano Reaction Chemistry & Engineering, Vol. 5, Issue 3 https://doi.org/10.1039/c9re00418a	journal	January 2020

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