Cellulose regeneration from a cellulose/ionic liquid mixture: The role of anti-solvents

  • Gupta K
  • Hu Z
  • Jiang J
  • 17


    Mendeley users who have this article in their library.
  • 26


    Citations of this article.


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.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document


  • Krishna M. Gupta

  • Zhongqiao Hu

  • Jianwen Jiang

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free