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Dissolution of Cellulose in Room Temperature Ionic Liquids: Anion Dependence

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dc.contributor.author Payal, Rajdeep Singh
dc.contributor.author Bejagam, Karteek K.
dc.contributor.author Mondal, Anirban
dc.contributor.author Balasubramanian, Sundaram
dc.date.accessioned 2016-10-17T10:53:59Z
dc.date.available 2016-10-17T10:53:59Z
dc.date.issued 2015
dc.identifier.citation Journal of Physical Chemistry B en_US
dc.identifier.citation 119 en_US
dc.identifier.citation 4 en_US
dc.identifier.citation 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. en_US
dc.identifier.issn 1520-6106
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/1864
dc.description Restricted access en_US
dc.description.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. en_US
dc.description.uri http://dx.doi.org/10.1021/jp512240t en_US
dc.language.iso English en_US
dc.publisher American Chemical Society en_US
dc.rights ?American Chemical Society, 2015 en_US
dc.subject Physical Chemistry en_US
dc.subject Atom Force-Field en_US
dc.subject Molecular-Dynamics en_US
dc.subject 1-N-Butyl-3-Methylimidazolium Chloride en_US
dc.subject 1,3-Dimethylimidazolium Chloride en_US
dc.subject Lignocellulosic Materials en_US
dc.subject Glucose Solvation en_US
dc.subject Hydrolysis en_US
dc.subject Simulation en_US
dc.subject Mechanism en_US
dc.subject Biomass en_US
dc.title Dissolution of Cellulose in Room Temperature Ionic Liquids: Anion Dependence en_US
dc.type Article en_US


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