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Wei He, Jing Lu, Lidong Zhang, Jing Liu, Lixia Wei. Theoretical studies on the reaction kinetics of methyl 2-furoate with hydroxyl radical[J]. Chinese Journal of Chemical Physics .
Citation: Wei He, Jing Lu, Lidong Zhang, Jing Liu, Lixia Wei. Theoretical studies on the reaction kinetics of methyl 2-furoate with hydroxyl radical[J]. Chinese Journal of Chemical Physics .

Theoretical studies on the reaction kinetics of methyl 2-furoate with hydroxyl radical

  • Received Date: 2020-11-02
  • Accepted Date: 2020-12-03
  • Rev Recd Date: 2020-11-19
  • Available Online: 2020-12-08
  • Methyl 2-furoate (FAME2) is a renewable biofuel with the development of the new synthesis method of dimethyl furan-2,5-dicarboxylate. The potential energy surfaces (PES) of H-abstractions and OH-additions between FAME2 and hydroxyl radical (OH) were studied at the CCSD(T)/CBS//M062X/cc-pVTZ level. The following isomerization and decomposition reactions were also determined for the main radicals produced. The results show that the H-abstraction on the branch methyl group is the dominant channel and that the OH-addition reactions on the furan ring has a significant pressure dependency. The current rate coefficients provide important kinetic data for the further improving of the combustion mechanism of FAME2, which bring a trusty reference for further research on practical fuels.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Theoretical studies on the reaction kinetics of methyl 2-furoate with hydroxyl radical

Abstract: Methyl 2-furoate (FAME2) is a renewable biofuel with the development of the new synthesis method of dimethyl furan-2,5-dicarboxylate. The potential energy surfaces (PES) of H-abstractions and OH-additions between FAME2 and hydroxyl radical (OH) were studied at the CCSD(T)/CBS//M062X/cc-pVTZ level. The following isomerization and decomposition reactions were also determined for the main radicals produced. The results show that the H-abstraction on the branch methyl group is the dominant channel and that the OH-addition reactions on the furan ring has a significant pressure dependency. The current rate coefficients provide important kinetic data for the further improving of the combustion mechanism of FAME2, which bring a trusty reference for further research on practical fuels.

Wei He, Jing Lu, Lidong Zhang, Jing Liu, Lixia Wei. Theoretical studies on the reaction kinetics of methyl 2-furoate with hydroxyl radical[J]. Chinese Journal of Chemical Physics .
Citation: Wei He, Jing Lu, Lidong Zhang, Jing Liu, Lixia Wei. Theoretical studies on the reaction kinetics of methyl 2-furoate with hydroxyl radical[J]. Chinese Journal of Chemical Physics .

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