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<p>Deep eutectic solvents (DESs) based on n-alkyl trimethylammonium bromide (CnTAB) have attracted much attention for their good effects in biomass pretreatment. In this study, CnTAB with different chain lengths and lactic acid (LA) were used as DESs to treat wheat straw (WS) through simulation and experiments, and TTAB/LA was finally selected as DESs. Under the optimal conditions (TTAB:LA = 1:6, 160 ℃, 60&#xa0;min, LogR<sub>0</sub> = 3.55), 88.2% of xylan removal, 79.3% of delignification and 77.9% of enzymatic digestibility were achieved. Through the analysis of interaction energy, radial distribution function (RDF) and IGMH (independent gradient model based on Hirshfeld partition), the strong hydrogen bond interaction was found between LA and Br atoms on xylan, which plays a dominant role in xylan removal. In addition, the TTAB alkyl chain plays an indispensable auxiliary role in the xylan and lignin removal process. This work provides a theoretical basis for revealing the mechanism of CnTAB-based DESs pretreatment of biomass and opens up new directions for efficient and designable biomass pretreatment solvents.</p> Graphical Abstract <p></p>

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Pretreatment of Wheat Straw with N-Alkyltrimethylammonium Bromide in Deep Eutectic Solvent: A Collaborative Exploration of Experiment and Simulation

  • 期刊论文

  • 发表日期：

    2026年1月6日

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  • Zaiheng Wu,
  • Yu-Cai He

摘要

Deep eutectic solvents (DESs) based on n-alkyl trimethylammonium bromide (CnTAB) have attracted much attention for their good effects in biomass pretreatment. In this study, CnTAB with different chain lengths and lactic acid (LA) were used as DESs to treat wheat straw (WS) through simulation and experiments, and TTAB/LA was finally selected as DESs. Under the optimal conditions (TTAB:LA = 1:6, 160 ℃, 60 min, LogR0 = 3.55), 88.2% of xylan removal, 79.3% of delignification and 77.9% of enzymatic digestibility were achieved. Through the analysis of interaction energy, radial distribution function (RDF) and IGMH (independent gradient model based on Hirshfeld partition), the strong hydrogen bond interaction was found between LA and Br atoms on xylan, which plays a dominant role in xylan removal. In addition, the TTAB alkyl chain plays an indispensable auxiliary role in the xylan and lignin removal process. This work provides a theoretical basis for revealing the mechanism of CnTAB-based DESs pretreatment of biomass and opens up new directions for efficient and designable biomass pretreatment solvents.

Graphical Abstract