Please use this identifier to cite or link to this item: https://doi.org/10.1039/c3ra40807h
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
Source: 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. https://doi.org/10.1039/c3ra40807h
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
URI: http://scholarbank.nus.edu.sg/handle/10635/88630
ISSN: 20462069
DOI: 10.1039/c3ra40807h
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