title: Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study.
abstract: Interactions determining the dissolution of a monomer of β-cellulose, i.e., cellobiose in a room temperature ionic liquid, [Emim][OAc], have been studied using ab initio molecular dynamics simulations. Although anions are the predominant species in the first coordination shell of cellobiose, cations too are present to a minor extent around it. The presence of low concentration of water in the solution does not significantly alter the nature of the coordination environment of cellobiose. All intra-molecular hydrogen bonds of anti-syn cellobiose are replaced by inter-molecular hydrogen bonds formed with the anions, whereas the anti-anti conformer retains an intramolecular hydrogen bond.
authors.affiliation: Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560 064, India. bala@jncasr.ac.in.
authors.forename: Rajdeep Singh
authors.initials: RS
authors.lastname: Payal
authors.forename: Sundaram
authors.initials: S
authors.lastname: Balasubramanian