Effect of Moisture on Physicochemical Properties of Cellulose Studied by Molecular Dynamics

In this work, the physicochemical property and its Effect of hydrous amorphous cellulose has been studied using molecular dynamics. Both intramolecular and intermolecular hydrogen bonds in cellulose molecules decrease with increasing water content, directly leading to the decline of cellulose cohesive energy density, solubility parameters, and mechanical parameters. High water content in amorphous cellulose gives bigger interchain distance of cellulose molecules, indicating that the intermolecular interaction of cellulose molecules is weakened greatly by water.