A molecular simulation study is reported to investigate the role of anti-solvents (water, ethanol, and acetone) in cellulose regeneration from a cellulose/1-n-butyl-3-methylimidazolium acetate ([BMIM][Ac]) mixture. Structural analysis based on radial distribution functions reveals that the interaction of cellulose-[BMIM][Ac] decreases in the order acetone > ethanol > water, with cellulose-[Ac](-) forming the smallest number of H-bonds in water. However, the interaction of cellulose-cellulose increases in the reverse order (acetone < ethanol < water), with the largest number of H-bonds between cellulose chains being observed in water. Among the three solvents, water is identified to be the most effective at breaking the cellulose-[Ac](-) H-bonds and leading to the subsequent formation of cellulose-cellulose H-bonds. Furthermore, the dynamic analysis based on survival time-correlation functions and mean-squared displacements demonstrates that [Ac](-) in water has the shortest residence time near cellulose and the highest mobility compared to [Ac](-) in ethanol and acetone. This simulation study suggests that water outperforms ethanol and acetone for cellulose regeneration, and provides a microscopic insight into the mechanism of cellulose regeneration.
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