Study on the dissolution mechanism of cellulose in ionic liquids with coarse-grained force field

Straw contains a large amount of cellulose and can be used as a raw material to produce cellulosic ethanol. Due to the large amount of inter- and intramolecular hydrogen bonding of cellulose, it is insoluble in general solvents, which severely limits the conversion and utilization of cellulose. Ionic liquids with lower melting point and lower viscosity show strong solubility to cellulose, so they have been widely used for cellulose pretreatment in recent years. Exploring the relationship between the structure of ionic liquids and their solubilization properties for cellulose is necessary to design new efficient ionic liquids. The wide variety of ionic liquids and the complex structure of cellulose have led to slow progress in the study of cellulose solubilization mechanisms in ionic liquids. In this paper we will use a coarse-grained force field approach to simplify the all-atomic molecular mechanics model of ionic liquids to quickly simulate the dissolution process of cellulose in ionic liquids with less computational resources.