典型文献
Theoretical Studies on the Reaction Kinetics of Methyl 2-Furoate with Hydroxyl Radical
文献摘要：
Methyl 2-furoate(FAME2)is a model for the potential renew-able biofuel of dimethyl furan-2,5-dicarboxylate,with the de-velopment of its new synthesis method.The potential energy sur-faces of H-abstractions and OH-additions between FAME2 and hy-droxyl radical(OH)were studied using CCSD(T)/CBS//M062X/cc-pVTZ.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 im-portant kinetic data to support future improvement of the combustion mechanism of FAME2,and present a sound basis for further research into practical fuels.
文献关键词：
中图分类号：
作者姓名：
Wei He;Jing Lu;Li-dong Zhang;Jing Liu;Li-xia Wei
作者机构：
College of Chemistry and Chemical Engineering,Guangxi University,Nanning 530004,China;College of Mechanical Engineering,Guangxi University,Nanning 530004,China;State Key Laboratory of Fire Science,University of Science and Technology of China,Hefei 230026,China;State Key Laboratory of Coal Combustion,School of Energy and Power Engineering,Huazhong University of Science and Technology,Wuhan 430074,China
文献出处：
引用格式：
[1]Wei He;Jing Lu;Li-dong Zhang;Jing Liu;Li-xia Wei-.Theoretical Studies on the Reaction Kinetics of Methyl 2-Furoate with Hydroxyl Radical)[J].化学物理学报（英文版）,2022(04):664-672
A类：
Furoate,FAME2,abstractions,droxyl
B类：
Theoretical,Studies,Reaction,Kinetics,Methyl,Hydroxyl,Radical,furoate,model,potential,renew,able,biofuel,dimethyl,furan,dicarboxylate,velopment,its,synthesis,method,energy,faces,additions,between,were,studied,using,CCSD,CBS,M062X,cc,pVTZ,subsequent,isomerization,decomposition,reactions,also,determined,primary,radicals,produced,results,showed,that,branched,group,was,dominant,channel,ring,had,significant,pressure,dependency,rate,coefficients,presented,here,provide,portant,kinetic,data,support,future,improvement,combustion,mechanism,sound,basis,further,research,into,practical,fuels
AB值：
0.630115
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