Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study

RS Payal and S Balasubramanian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 17458-17465 (2014).

DOI: 10.1039/c4cp02219j

Interactions determining the dissolution of a monomer of beta-cellulose, i.e., cellobiose in a room temperature ionic liquid, EmimOAc, 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.

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