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Hydration properties of graphene oxide (GO) are essential for most of itspotential applications. In this work, we employ atomistic molecular dynamicssimulations to investigate seven GO compositions with different levels ofoxygenation. Two atomic charge models for GO are compared: (1) sp2 carbons arepurely Lennard-Jones sites; (2) sp2 carbon charges are consistent with theCHELPG scheme. Structural properties were found to depend insignificantly onthe charge model, whereas thermodynamics appeared very sensitive. Inparticular, the simplified model provides systematically stronger GO/watercoupling, as compared to the more accurate model. For all GO compositions,hydration free energies are in the range -5 to -45 kJ mol-1 indicating thathydration is thermodynamically favorable even for modest oxidation degrees,thus differing drastically from the case of pristine graphene and graphite. Theresults and discussion presented hereby provide a physical background formodern applications of GO, e.g. in electrodes of supercapacitors and inhibitorsin processes involving biological molecules.

Hydration Peculiarities of Graphene Oxides with Multiple Oxidation Degrees