Molecular dynamic simulations were performed for the structural dynamics of cellobiose in the ionic liquid (IL) 1-butyl-3-methylimidazolium chloride ([C4mim]Cl) under 1 atm and 800 atm.Results show that the interaction between cellobiose and ionic liquid is enhanced due to the formation of intermolecuar hydrogen bond

and thus break the intramolecular hydrogen bonding network within cellobiose under high pressure.Spatial distribution functions were calculated for the visualization of the solvation environments of cellobiose under 1 atm and 800 atm

and the intra- and intermolecular hydrogen bonding effect were quantitatively investigated by using radial distribution functions.The results would be helpful for understanding about the mechanism of dissolving cellobiose in ionic liquid at chemical bond level.