Please use this identifier to cite or link to this item:
Title: Cellulose regeneration from a cellulose/ionic liquid mixture: The role of anti-solvents
Authors: Gupta, K.M.
Hu, Z.
Jiang, J. 
Issue Date: 21-Aug-2013
Citation: Gupta, K.M., Hu, Z., Jiang, J. (2013-08-21). Cellulose regeneration from a cellulose/ionic liquid mixture: The role of anti-solvents. RSC Advances 3 (31) : 12794-12801. ScholarBank@NUS Repository.
Abstract: 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. © The Royal Society of Chemistry 2013.
Source Title: RSC Advances
ISSN: 20462069
DOI: 10.1039/c3ra40807h
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.


checked on Mar 18, 2019


checked on Mar 18, 2019

Page view(s)

checked on Mar 16, 2019

Google ScholarTM



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.