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
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.
|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 .|