ULTRAFAST WATER TRANSPORT MECHANISM THROUGH GRAPHENE NANOSTRUCTURES: MOLECULAR DYNAMICS SIMULATIONS

This thesis examines the ultrafast water transport mechanism through graphene nanostructures by the means of molecular dynamics simulation. It signifies the effects of substrates and functional groups on the water transport mechanism. The effect of substrate wettability transmits through graphene nanostructures in the water permeation process. For functional groups, they have multiple effects. For example, besides incurring hydrophilic graphene property, oxygenated functional groups also restructure the hydrogen bonds network of water molecules, cause a side-pinning effect, reduce thermal resistance, and expand the liquid-gas interfacial surfaces. The thesis provides an atomic insight into the interaction between water and graphene nanostructures.