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Title: Dissolution of Cellulose in Room Temperature Ionic Liquids: Anion Dependence
Authors: Payal, Rajdeep Singh
Bejagam, Karteek K.
Mondal, Anirban
Balasubramanian, Sundaram
Keywords: Physical Chemistry
Atom Force-Field
1-N-Butyl-3-Methylimidazolium Chloride
1,3-Dimethylimidazolium Chloride
Lignocellulosic Materials
Glucose Solvation
Issue Date: 2015
Publisher: American Chemical Society
Citation: Journal of Physical Chemistry B
Payal, R. S.; Bejagam, K. K.; Mondal, A.; Balasubramanian, S., Dissolution of Cellulose in Room Temperature Ionic Liquids: Anion Dependence. Journal of Physical Chemistry B 2015, 119 (4), 1654-1659.
Abstract: The dissolution of cellulosic biomass in room temperature ionic liquids (RTILs) is studied through free energy calculations of its monomer, viz., cellobiose, within a molecular dynamics simulation approach. The solvation free energy (SFE) of cellobiose in ionic liquids containing any of seven different anions has been calculated. The ranking of these liquids based on SFE compares well with experimental data on the solubility of cellulose. The dissolution is shown to be enthalpically dominated, which is correlated with the strength of intermolecular hydrogen bonding between cellobiose and the anions of the IL. Large entropic changes upon solvation in [CF3SO3](-) and [OAc](-) based ionic liquids have been explained in terms of the solvent-aided conformational flexibility of cellobiose.
Description: Restricted access
ISSN: 1520-6106
Appears in Collections:Research Articles (Balasubramanian Sundaram)

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