Design lamellar GO membrane based on understanding the effect of functional groups distributed in the port on desalination

•The lamellar GO membranes that could fully utilize the advantages of each functional group were designed.•The water flux rate passing through the lamellar GOY-X membranes with –COOH/CH3 group modified in theirport was slightly higher than that in systems without port modification.•The water flux rate was affected by the interaction once their cross the resistance causedby the functional groups distributed in the port of membranes. The lamellar membranes have been considered as one of the most promising candidates for seawater desalination owing to their well-defined 2D nanochannels for fast water permeation and excellent ions rejection. However, it was difficult to directly determine the influence of different functional groups on the desalination performance through experiments. In this work, the –COOH/–CH3 were introduced to the port of lamellar GO membranes, and the effect of functional group distributed in the port of membranes was investigated via non-equilibrium molecular dynamic simulation (NEMD). It was found that the water flux rate passing through the lamellar GOY-X membranes with –COOH/–CH3 group modified in their port was slightly higher than that in systems without port modification. Some lamellar membranes shown excellent water flux rate and ion rejection ions were designed by taking advantage of functional group distributed in the port of membranes and surfaces of pore channel.