Density functional theory study on biodiesel production from yeast lipid catalyzed by imidazolium ionic liquid
Chen, Yuwei and Zhang, Xiaolei and Zheng, Yunwu and Jiang, Jianchun and Long, Feng and Liu, Wei and Xu, Junming and Nie, Xiaoan (2023) Density functional theory study on biodiesel production from yeast lipid catalyzed by imidazolium ionic liquid. Journal of Molecular Liquids, 385. 122226. ISSN 0167-7322 (https://doi.org/10.1016/j.molliq.2023.122226)
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Abstract
Imidazolium ionic liquid is a novel and efficient catalyst for biodiesel production from oleaginous yeast. However, the catalytic mechanism of how imidazolium ionic liquid works in the reaction is not clear. Herein, Density functional theory (DFT) was employed to investigate the catalytic mechanism of three imidazolium ionic liquids in esterification and transesterification reactions. Pathways containing three intermediates and two transition states were proposed for the two reactions. In the subsequent DFT calculation, PBE0-D3BJ functional and 6-31G* basis set were used to optimize the intermediates and transition states. Then the Gibbs free energy of the intermediates and transition states in each reaction step was calculated to obtain the energy barrier for each reaction. The calculation results showed that 1-butyl-3-methylimidazolium hydrogen sulfate ([Bmim][HSO4]) had the minimum energy barrier of 37.77 kcal/mol in esterification, and 1-sulfobutyl-3-methylimidazolium hydrosulfate ([HSO3-Bmim][HSO4]) had the minimum energy barrier of 20.80 kcal/mol in transesterification, which were consistent with previous experimental results. The catalytic mechanism validated in this study provides a new idea for subsequent optimization of imidazolium ionic liquid structure to improve their catalytic efficiency in biodiesel production from oleaginous yeast.
ORCID iDs
Chen, Yuwei, Zhang, Xiaolei ORCID: https://orcid.org/0000-0001-9415-3136, Zheng, Yunwu, Jiang, Jianchun, Long, Feng, Liu, Wei, Xu, Junming and Nie, Xiaoan;-
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Item type: Article ID code: 85825 Dates: DateEvent1 September 2023Published16 June 2023Published Online29 May 2023AcceptedSubjects: Technology > Chemical engineering Department: Faculty of Engineering > Chemical and Process Engineering Depositing user: Pure Administrator Date deposited: 19 Jun 2023 10:32 Last modified: 30 Oct 2024 08:10 URI: https://strathprints.strath.ac.uk/id/eprint/85825