| 2-糠酸甲酯与羟基反应动力学的理论研究 |
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| 引用本文： | 何 维,卢 靖,张李东,刘 晶,卫立夏. 2-糠酸甲酯与羟基反应动力学的理论研究[J]. 化学物理学报, 2022, 0(4): 634-672 |
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| 作者姓名： | 何 维 卢 靖 张李东 刘 晶 卫立夏 |
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| 作者单位： | 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 |
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| 摘 要： | 糠酸甲酯是随着2，5-呋喃二甲酸二甲酯新合成方法的发展而发展起来的一种新型可再生生物燃料. 本文用CCSD(T)/CBS//M062X/cc-pVTZ方法研究了糠酸甲酯与羟基自由基之间的势能面，包括夺氢反应和加成反应. 确定了异构化和分解反应生成的初级自由基. 结果表明，支链甲基上的夺氢反应是主要的反应通道，呋喃环上的OH加成具有明显的压力依赖性. 本文提出的速率系数为糠酸甲酯燃烧机理的改进提供了重要的动力学数据，为进一步研究实际燃料的燃烧过程奠定了良好的基础.
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| 关 键 词： | 糠酸，理论计算，羟基，加成，夺氢 |
| 收稿时间： | 2020-11-02 |
Theoretical Studies on the Reaction Kinetics of Methyl 2-Furoate with Hydroxyl Radical |
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| 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]. Chinese Journal of Chemical Physics, 2022, 0(4): 634-672 |
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| Authors: | Wei He Jing Lu Li-dong Zhang Jing Liu Li-xia Wei |
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| Affiliation: | 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 |
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| Abstract: | 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 forthe 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. |
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| Keywords: | Furoate Theoretical calculation Hydroxyl Addition Abstraction |
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