It is important not only for the basic research but also for the industrial needs to understand the dissolution mechanism of the cellulose in ionic liquids. We investigated the conformation of the cellulose in 1-butyl-3-methylimidazolium chloride ([Bmim]Cl) ionic liquid by using molecular dynamics simulation with cellobiose model. For a comparison, the simulation in water solvent was also performed. The calculated solvation structure is in qualitative agreement with the result obtained by the experiment. It was also found that the distribution of the torsion angles of glycosidic linkage in [Bmim]Cl differ from that obtained by the simulation in water solvent. That is, cellobiose has a lot of stable conformations in [Bmim]Cl compared to those in water. This should be attributed to the breakage of O5/H3-O3 hydrogen bond induced by the strong solvation of chloride anion to hydroxyl group of 3rd position in cellobiose in [Bmim]Cl solvent. This pronounced distribution pattern of torsion of glycosidic linkage in [Bmim]Cl would promotes dissolution of cellulose.

Computational study of cellulose solvation in [Bmim]Cl ionic liquid

247th National Meeting (2014)

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