Interfacial structure of water/methanol mixture in contact with graphene surface using molecular dynamics simulation

Abstract

The interaction of an interfacial water/methanol binary mixture with a graphene surface at the atomic scale was investigated by means of molecular dynamics simulation. The contact angle of a pure water droplet and three different concentrations of a water/methanol binary mixture were investigated on the charged and neutral forms of the graphene surface at room temperature. The mass density distribution functions of water, methanol and their binary mixtures were calculated, representing the microscopic structural properties. The novel effects of confinement and charged graphene layers on the interfacial structure of water/methanol system were investigated. The surface tension of mixtures was also calculated and the results were compared to the experimental data.