Stress and surface tension analyses of water on graphene-coated copper surfaces

Graphene-coated materials have recently emerged as promising materials for green renewable energy applications due to the benefits of combining graphene and metals. For these types of composites, the effect of graphene coating on the wettability of metal substrates has attracted much attention from researchers. In this paper, a series of molecular dynamics simulations, in which water droplets are deposited on bare Cu (111) and graphene-coated Cu (111), were conducted to investigate the influences of graphene coating on the wettability of copper. We found that water contact angles gradually increased and converged to the value measured on pure graphite surfaces as the number of graphene layers deposited on the Cu (111) surface increased. The "wetting transparency of graphene was proven to break down as demonstrated by the fact that the water contact angle of mono-layer graphene-coated copper was found to significantly increase as compared to that of bare copper. Density and stress profiles of water droplets were examined to confirm the effect of the number of graphene layers on copper-water interactions. We also examined the surface tensions of water droplets on graphene-coated copper substrates. We found that the liquid-vapor and solid-vapor surface tensions are constant while the solidliquid tension varies with the graphene coating; this leads to the variation in the water droplet contact angles.