Structure and the dynamics of nano-confined water in the vicinity of functionalized graphene

This study investigated the structure and dynamics of water near the graphene surface with different degrees of hydrophobicity or hydrophilicity, near graphene-CH3 and graphene-OH with different densities of functional groups on surface. Our results showed that density of water molecules and hydrogen bond density increased by increasing hydrophilicity of surface and decreasing the density of functional groups on surface. These properties decreased near graphene-OH and graphene-CH3 in comparison with graphene because functional groups on surface created geometric constraint. By increasing hydrophilicity of surface, tendency of donors and acceptors in neighbor layer increased to locate in a situation where more hydrogen bond was created. Dynamics properties of water near surface decreased by increasing hydrophilicity of surface and density of functional groups on surface. Also, by increasing water molecules between graphene surface, normal density of fluid in vicinity surface decreased and hydrogen bond dynamics increased. (C) 2018 Elsevier B.V. All rights reserved.