Solvation free energy of solvation of biomass model cellobiose molecule: A molecular dynamics analysis

The solvation free energy of a biomass model molecule, namely, the cellobiose in various solvents such as water, 1-ethyl,3-methylimidazolium chloride ionic liquid (EmimCl), supercritical CO2 (scCO(2)) and its mixtures with acetone and ethanol, as well as ammonia in liquid and supercritical states, was calculated using molecular dynamics simulation. The efficient sampling of the glyocosidic dihedral angles 4) and 41, was realized by biasing the free energy perturbation by-the metadynamic technique. The values of the free energy of solvation of cellobiose were calculated in various solvents including ionic liquid, supercritical CO2, and in its mixture with acetone and ethanol as well as in ammonia in liquid and in supercritical states. These values were analyzed in terms of the ability of these solvents to dissolve cellulose. (C) 2017 Published by Elsevier B.V.