Molecular dynamics interpretation of citric acid-water assisting mechanism in deep eutectic solvent to destruct agricultural residue and improve enzymatic hydrolyzability of cellulose
Zhou, Shaonuo and Zhang, Xiaolei and Xu, Yong (2025) Molecular dynamics interpretation of citric acid-water assisting mechanism in deep eutectic solvent to destruct agricultural residue and improve enzymatic hydrolyzability of cellulose. Industrial Crops and Products, 227. 120805. ISSN 0926-6690 (https://doi.org/10.1016/j.indcrop.2025.120805)
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Abstract
Efficient pretreatment is so far the bottleneck in lignocellullosic biorefinery. The deep eutectic solvent (DES) technologies presents promising potentials except for some practical tasks that prohibits its designs and applications. By introducing citric acid (CA) and water into choline chloride (ChCl)-glycerol (GL) system, a ternary deep eutectic solvent (TDES) composed with 1:1:1 ChCl:CA:GL (n/n) exhibited more outstanding pretreatment efficiency for sugarcane bagasse (SB), a representative agricultural residue, in respect to enzyme hydrolysis of cellulose than traditional binary DES pretreatment. After pretreated with TDES containing 20 % water for 60 min in 100 ℃, the SB residue released 96.4 % of glucose by 20 FPIU/g cellulose of enzyme hydrolysis. To understand the chemical mechanism of this phenomenon, the GROMACS was used to simulate the molecular dynamics (MD) of the model. This MD analysis could provide effective theoretical method to DES design and practical approach to develop green pretreatment technology of lignocellulose biorefinery.
ORCID iDs
Zhou, Shaonuo, Zhang, Xiaolei
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Item type: Article ID code: 92321 Dates: DateEventMay 2025Published10 March 2025Published Online1 March 2025AcceptedSubjects: Agriculture > Agriculture (General)
Technology > Chemical engineeringDepartment: Faculty of Engineering > Chemical and Process Engineering Depositing user: Pure Administrator Date deposited: 13 Mar 2025 09:26 Last modified: 14 Mar 2025 01:29 URI: https://strathprints.strath.ac.uk/id/eprint/92321