From electronic structure to model application for alkyl cyclohexane combustion chemistry: H-atom abstraction reactions by HȮ<sub>2</sub>radical-Reference-Cited by-同舟云学术

From electronic structure to model application for alkyl cyclohexane combustion chemistry: H-atom abstraction reactions by HȮ₂radical

Published:2023 Issue:15 Volume:25 Page:10795-10810
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Liu Mingxia¹,Hui Xin²,Xue Xin²,Lin Yuzhen²,Zhou Chong-Wen¹³^ORCID

Affiliation:

1. School of Energy and Power Engineering, Beihang University, Beijing 100191, P. R. China

2. National Key Laboratory of Science and Technology on Aero-Engine Aero-thermodynamics, Research Institute of Aero-Engine, Beihang University, Beijing, 100191, P. R. China

3. Combustion Chemistry Centre, School of Chemistry, Ryan Institute, University of Galway, Galway H91 TK33, Ireland

Abstract

High-levelab initiocalculations on rate constants and thermochemistry for the reactions of alkyl cyclohexanes + HȮ2were carried out and the results can be employed in chemical kinetics model development for alkyl cyclohexane combustion.

Funder

National Science and Technology Major Project

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP03726B

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