Time-dependent density functional theory for fluid diffusion in graphene oxide membranes/graphene membranes

We have used a time-dependent density functional theory (TDDFT) to study molecular transport in graphene oxide membranes (GOMs)/graphene membranes (GMs) with offset angle disordering. We have demonstrated that slight disordering of the GOMs/GMs is favorable to molecular transport, and may affect the diffusion selectivity. This phenomenon can be further understood by considering microscopic properties such as the local flux distribution. The maximum of the local flux is located at the edge of the graphene sheet, which could explain previous simulation findings. Additionally, the time-dependent properties have also been examined. A large offset angle in the GOM/GMs seems to be a favorable factor in the initial stage of the transport, but becomes unfavorable when the transport reaches a stable state.