Authors
Chenyu Ge, Juan Zhao, Ruoyu Zhang, Changwei Hu
Published in
ChemSusChem. Pages e202501796. Sep 30, 2025. Epub Sep 30, 2025.
Abstract
"Lignin-first" approach has attracted much attention on biomass utilization. Deep eutectic solvents (DESs) have the advantages of being versatile and tunable, among which three-constituent DES (glycerol/ChCl/AlCl3·6H2O) is found efficient for lignin extraction in biomass fractionation. Herein, how this kind of three-constituent DES affects the fractionation efficiency of lignin is investigated in detail at molecular level. Molecular dynamics simulations indicate that glycerol and ChCl provide strong interaction with the small fragments of lignin. Chloride anion is found to contribute mostly electrostatic interaction to lignin-solvent interactions, while choline cation and glycerol provide strong van der Waals interaction, which also contributes to the higher solubility of the small fragments of lignin. According to DFT calculations, Al3+ is more likely to coordinate with glycerol, forming chelated [Al(C3H8O3)2]3+, which can effectively catalyze the cleavage of βO4 bond of lignin through Lewis acid catalysis, including the isomerization of hydroxyl via E1 and Markovnikov reactions, significantly reducing the energy barrier by about 24 kcal mol-1, favoring the fractionation of lignin. This mechanism is also verified experimentally. This work gives out deep understanding for lignin fractionation in solvent pretreatment, providing guiding clues for the design of more efficient solvent system in biomass utilization.
PMID:
41026935
Bibliographic data and abstract were imported from PubMed on 01 Oct 2025.
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