Computer simulation of cellulose solvation in polar solvents

The solvation of cellulose molecules in water and N-methylmorpholine N-oxide has been investigated by the molecular-dynamics method. An analysis of simulation results yields the conformational characteristics of cellulose molecules in these solvents: the mean-square distance between polymer chain ends and the radial distribution function of monomer units. The radial distribution functions of oxygen atoms of solvents relative to protons of carbohydrate molecules are estimated. This step makes it possible to draw conclusions about the number and character of hydrogen bonds and the local structure of solvate shells.