A molecular dynamics study on the wettability of graphene-based silicon dioxide (glass) surface

Due to extraordinary ability in the production of hydrophobic surfaces, nanoparticles raise potential as an alternative to common chemical collectors. Meanwhile, graphene can be considered as one of the most promising candidates due to its hydrophobic nature. Based on this premise, adsorption of graphene nano-layers on silicon dioxide (glass) surface and its effect on the surface wettability are presented and discussed using molecular dynamics simulation. Diffusion, contact angle, and hydrogen bonding patterns of water molecules are investigated as wettability indicators on the bare and covered glass surfaces with one, two, four, and six-layer graphene. The simulation results are compared with previous experimental and theoretical surface coating studies. The results show that glass surface tolerates a heavy non-uniform distribution of surface energy; however, surface coverage with graphene layers reduced surface wettability. Increasing the graphene layers up to four leads to the elimination of interactions between the glass surface and water molecules.