Theoretical study on Janus graphene oxide membrane for water transport

Graphene oxide (GO) membranes have received considerable attention owing to their outstanding water-permeation properties; however, the effect of the membrane's microstructures (such as the distribution of oxidized and pristine regions) on the transport mechanism remains unclear. In this study, we performed molecular simulations to explore the permeation of a water-ethanol mixture using a new type of Janus GO membranes with different orientations of oxidized and pristine surfaces. The results indicate that the oxidized upper surface endows the GO membrane with considerable water-capture capability and the in-built oxidized interlayer promotes the effective vertical diffusion of water molecules. Consequently, using the optimized Janus GO membrane, infinite water selectivity and outstanding water flux (similar to 40.9 kg.m(-2).h(-1)) were achieved. This study contributes to explaining the role of oxidized regions in water permeation via GO membranes and suggests that Janus GO membranes could be used as potential candidates for water-ethanol separation.

Automated summary

This study investigates the role of oxidized regions in water permeation through graphene oxide membranes using molecular simulations. The results show that the oxidized upper surface and interlayer promote water capture capability and effective vertical diffusion, leading to infinite water selectivity and outstanding water flux. Janus graphene oxide membranes are suggested as potential candidates for water-ethanol separation.