文献类型：期刊文献

英文题名：Reactions of Ethynyloxy Radical with Hydroperoxyl Radical: Bridging Theoretical Reaction Dynamics and Chemical Modeling of Combustion

作者：Guo, Junjiang Tan, Ningxin Chen, Lijun Tang, Shiyun Tang, Anjiang

第一作者：郭俊江

通信作者：Guo, JJ[1];Tang, SY[1];Guo, JJ[2];Tang, SY[2]

机构：[1]Guizhou Inst Technol, Sch Chem Engn, Guiyang 550003, Guizhou, Peoples R China;[2]Guizhou Inst Technol, Guizhou Prov Key Lab Energy Chem, Guiyang 550003, Guizhou, Peoples R China;[3]Sichuan Univ, Sch Chem Engn, Chengdu 610065, Sichuan, Peoples R China

第一机构：贵州理工学院化学工程学院

通信机构：corresponding author), Guizhou Inst Technol, Sch Chem Engn, Guiyang 550003, Guizhou, Peoples R China;corresponding author), Guizhou Inst Technol, Guizhou Prov Key Lab Energy Chem, Guiyang 550003, Guizhou, Peoples R China.|贵州理工学院;贵州理工学院化学工程学院;

年份：2023

外文期刊名：CHEMPHYSCHEM

收录：;EI(收录号：20234915177253);Scopus(收录号：2-s2.0-85178897056);WOS:【SCI-EXPANDED(收录号:WOS:001114988500001)】；

基金：We would like to thank Mr. Zhu Xincheng with Beijing University of Aeronautics and Astronautics for his help. We are also thankful to the Combustion Dynamics Center of Sichuan University, for providing us with computational resources. This work is supported by the National Natural Science Foundation of China (No. 52164033), the Science and Technology Planning Project of Guizhou Province (No. Qiankehezhicheng [2021]Yiban 493), the Guizhou Education Department Youth Science and Technology Talents Growth Project (No. Qianjiaohe KY [2021] 254), the High-level Talent Research Start-up Project in Guizhou Institute of Technology (No. XJGC20190903) and the GIT Academic Seedling Training and Innovation Exploration Project (No. GZLGXM-11 and GZLGXM-19).

语种：英文

外文关键词：computational chemistry; HCCO+HO2 reaction; density functional theory; ketene model and kinetic modelling; dynamics and thermodynamics

摘要：A detailed and accurate combustion reaction mechanism is crucial for understanding the nature of fuel combustion. In this work, a theoretical study of reaction HCCO+HO2 using M06-2X/6-311++G(d,p) for geometry optimization and combined methods based on spin-unrestricted CCSD(T)/CBS level of theory with basis set extrapolation from MP2/aug-cc-pVnZ (n=T and Q) for energy calculations were performed. The temperature- and pressure-dependent rate coefficients at 300-2000 K and 0.01-100 atm, suitable for combustion conditions, were derived using the Rice-Ramsberger-Kassel-Marcus/Master-Equation approach. Furthermore, temperature-dependent thermochemistry data of key species for the HCCO+HO2 system has also been studied. Finally, an updated ketene model is developed by supplementing the most recent theoretical work and the theoretical work in this paper. This updated model was tested to simulate the speciation of ketene oxidation in available experimental research. It is shown that the updated model for predicting ketene oxidation exhibits a high level of agreement with experimental data across a wide range of species profiles. An analysis was conducted to identify the crucial reactions that influence ketene ignition. This paper's research findings are essential for enhancing the combustion mechanism of ketene and other hydrocarbons and oxygenated hydrocarbon fuels.