Different molar ratio of choline chloride (ChCl) and p-toluenesulfonic acid (p-TsOH) (2: 1, 1: 1 and 1: 2, mol: mol) were used to prepare deep eutectic solvents (ChCl: p-TsOH) for pretreating cellulose fibers to elevate cellulose accessibility, enhance xylan elimination, increase lignin removal and promote enzymatic digestion. ChCl: p-TsOH (1: 1, mol: mol) could effectually destroy the dense layout of wheat straw (WS) at 80 °C for 60 min. Cellulose crystallinity declined from 43.4 % to 25.5 %, and the lignin surface area and hydrophobicity were reduced to 182.6 m2/g and 3.2 L/g, respectively. While cellulose accessibility in WS was significantly improved to 523.9 mg/g. The delignification and xylan removal reached 72.4 % and 90.5 %, respectively. The enzymatic digestibility reached 89.3 %. Furthermore, molecular dynamics simulation and quantum chemistry calculation were conducted on the lignocellulose model. The van der Waals interaction between ChCl:p-TsOH and lignin and the dispersion interaction between ChCl and lignin were identified. Accordingly, the interaction between biomass and ChCl:p-TsOH was elucidated at the molecular level. It provides a comprehensive understanding of lignocellulosic biomass valorization through the highly efficient pretreatment by ChCl:p-TsOH.
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