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Abstract
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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.
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