12-19: Molecular dynamics simulations of cellulose-solvent interactions

Molecular dynamics computer simulations have been performed on model cellulose fibrils immersed in different solvents in order to investigate molecular details of the interatomic interactions between solvent and saccharide units. Different cellulose microcrystalline models comprised of different chain lengths, chain numbers and packing are investigated in the presence of polar solvents, including associative liquids (water and ethanol) and non-associative solvents (acetone and dimethylsulfoxide). Intermolecular structure, solvation structures, chain packing, and the underlying intermolecular interactions are investigated in detail emphasizing the role played by the specific interactions between sugar units and solvent molecules.