Molecular dynamics study of water permeability in graphene oxide membrane

Abstract

Multilayered graphene oxide(GO) membranes have emerged as a novel filtering materials because of their outstanding ion selectivity and efficiency. However, physics and properties of their water permeability remain chiefly unknown. To discover dependence of water permeability on oxygen debris and functional group, we constructed various GO membrane systems and simulated the water permeation through the GO membranes focusing oxygen debris and kinds of functional group. Our simulations showed that the flux of water between GO membranes is largely inhibited by oxygen debris and functional groups and revealed that the size exclusion of functional groups becomes dominant inhibiting factor while water-binding interaction effect of these is weakening by increasing external pressure. Our results provide new physical features for understanding interlayer channels in multilayered GO membranes.