Theoretical Studies on the Reaction Kinetics of Methyl 2-Furoate with Hydroxyl Radical  

2-糠酸甲酯与羟基反应动力学的理论研究

作　　者：Wei He Jing Lu Li-dong Zhang Jing Liu Li-xia Wei 何维;卢靖;张李东;刘晶;卫立夏(广西大学化学化工院,南宁530004;广西大学机械工程学院,南宁530004;中国科学技术大学火灾科学国家重点实验室,合肥230029;华中科技大学煤燃烧国家重点实验室,武汉430074)

机构地区：[1]College of Chemistry and Chemical Engineering,Guangxi University,Nanning 530004,China [2]College of Mechanical Engineering,Guangxi University,Nanning 530004,China [3]State Key Laboratory of Fire Science,University of Science and Technology of China,Hefei 230026,China [4]State Key Laboratory of Coal Combustion,School of Energy and Power Engineering,Huazhong University of Science and Technology,Wuhan 430074,China

出　　处：《Chinese Journal of Chemical Physics》2022年第4期664-672,I0150,共10页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China(No.51776045,No.51676176 and No.51976207);the Project was also sponsored by the Scientific Research Foundation of Guangxi University(No.XGZ170074);the Foundation of State Key Laboratory of Coal Combustion(No.FSKLCCA1908).The numerical calculations in this work were performed on the supercomputing system in the Supercomputing Center of the University of Science and Technology of China.

摘　　要：Methyl 2-furoate(FAME2)is a model for the potential renewable biofuel of dimethyl furan-2,5-dicarboxylate,with the development of its new synthesis method.The potential energy surfaces of H-abstractions and OHadditions between FAME2 and hydroxyl radical(OH)were studied using CCSD(T)/CBS//M062X/ccpVTZ.The subsequent isomerization and decomposition reactions were also determined for the primary radicals produced.The results showed that H-abstraction on the branched methyl group was the dominant channel and that the OH-addition reactions on the furan ring had a significant pressure dependency.The rate coefficients presented here provide important kinetic data to support future improvement of the combustion mechanism of FAME2,and present a sound basis for further research into practical fuels.

关 键 词：Furoate Theoretical calculation HYDROXYL ADDITION ABSTRACTION 

分 类 号：TK6[动力工程及工程热物理—生物能] O643.1[理学—物理化学]