title: Dissolution of cellulose in room temperature ionic liquids: anion dependence.
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.
authors.affiliation: Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research , Bangalore 560 064, India.
authors.forename: Rajdeep Singh
authors.initials: RS
authors.lastname: Payal
authors.forename: Karteek K
authors.initials: KK
authors.lastname: Bejagam
authors.forename: Anirban
authors.initials: A
authors.lastname: Mondal
authors.forename: Sundaram
authors.initials: S
authors.lastname: Balasubramanian
mesh_terms: D000838:Anions / Q000737:chemistry*; D002482:Cellulose / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D012995:Solubility; D013696:Temperature; D013816:Thermodynamics
chemical_list: D000838:Anions; D052578:Ionic Liquids; D002482:Cellulose