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.