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High-Pressure-Limit Rate Coefficients for HO(2) Elimination Reactions of Hydroperoxyalkenylperoxy Radicals based on the Reaction Class Transition State Theory

[Image: see text] Thermokinetic parameters and transport parameters are of great importance to the combustion model and the reaction rate rules are of great importance to construct the combustion reaction mechanism for hydrocarbon fuels. The HO(2) elimination reaction class for hydroperoxyalkenylper...

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Autores principales: Sun, XiaoHui, Pei, ZhenYu, Li, ZeRong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9202253/
https://www.ncbi.nlm.nih.gov/pubmed/35721926
http://dx.doi.org/10.1021/acsomega.2c01811
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author Sun, XiaoHui
Pei, ZhenYu
Li, ZeRong
author_facet Sun, XiaoHui
Pei, ZhenYu
Li, ZeRong
author_sort Sun, XiaoHui
collection PubMed
description [Image: see text] Thermokinetic parameters and transport parameters are of great importance to the combustion model and the reaction rate rules are of great importance to construct the combustion reaction mechanism for hydrocarbon fuels. The HO(2) elimination reaction class for hydroperoxyalkenylperoxy radicals is one of the key reaction classes for olefin, for which the rate coefficients are lacking. Therefore, the rate coefficients and rate rules of the HO(2) elimination reaction class for hydroperoxyalkenylperoxy radicals are studied in this work. The reaction class transition state theory (RC-TST) is used to calculate the rate coefficients. In addition, the HO(2) elimination reaction class of hydroperoxyalkenylperoxy radicals is divided into four subclasses depending upon the type of H–C(β) bond that is broken in the reactant molecules, and the rate rules are calculated by taking the average of rate coefficients from a representative set of reactions in a subclass. The calculated kinetics data would be valuable for the construction of the combustion reaction mechanism for olefin.
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spelling pubmed-92022532022-06-17 High-Pressure-Limit Rate Coefficients for HO(2) Elimination Reactions of Hydroperoxyalkenylperoxy Radicals based on the Reaction Class Transition State Theory Sun, XiaoHui Pei, ZhenYu Li, ZeRong ACS Omega [Image: see text] Thermokinetic parameters and transport parameters are of great importance to the combustion model and the reaction rate rules are of great importance to construct the combustion reaction mechanism for hydrocarbon fuels. The HO(2) elimination reaction class for hydroperoxyalkenylperoxy radicals is one of the key reaction classes for olefin, for which the rate coefficients are lacking. Therefore, the rate coefficients and rate rules of the HO(2) elimination reaction class for hydroperoxyalkenylperoxy radicals are studied in this work. The reaction class transition state theory (RC-TST) is used to calculate the rate coefficients. In addition, the HO(2) elimination reaction class of hydroperoxyalkenylperoxy radicals is divided into four subclasses depending upon the type of H–C(β) bond that is broken in the reactant molecules, and the rate rules are calculated by taking the average of rate coefficients from a representative set of reactions in a subclass. The calculated kinetics data would be valuable for the construction of the combustion reaction mechanism for olefin. American Chemical Society 2022-06-03 /pmc/articles/PMC9202253/ /pubmed/35721926 http://dx.doi.org/10.1021/acsomega.2c01811 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Sun, XiaoHui
Pei, ZhenYu
Li, ZeRong
High-Pressure-Limit Rate Coefficients for HO(2) Elimination Reactions of Hydroperoxyalkenylperoxy Radicals based on the Reaction Class Transition State Theory
title High-Pressure-Limit Rate Coefficients for HO(2) Elimination Reactions of Hydroperoxyalkenylperoxy Radicals based on the Reaction Class Transition State Theory
title_full High-Pressure-Limit Rate Coefficients for HO(2) Elimination Reactions of Hydroperoxyalkenylperoxy Radicals based on the Reaction Class Transition State Theory
title_fullStr High-Pressure-Limit Rate Coefficients for HO(2) Elimination Reactions of Hydroperoxyalkenylperoxy Radicals based on the Reaction Class Transition State Theory
title_full_unstemmed High-Pressure-Limit Rate Coefficients for HO(2) Elimination Reactions of Hydroperoxyalkenylperoxy Radicals based on the Reaction Class Transition State Theory
title_short High-Pressure-Limit Rate Coefficients for HO(2) Elimination Reactions of Hydroperoxyalkenylperoxy Radicals based on the Reaction Class Transition State Theory
title_sort high-pressure-limit rate coefficients for ho(2) elimination reactions of hydroperoxyalkenylperoxy radicals based on the reaction class transition state theory
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9202253/
https://www.ncbi.nlm.nih.gov/pubmed/35721926
http://dx.doi.org/10.1021/acsomega.2c01811
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