Numerical Simulation of Salt Water Passing Mechanism Through Nanoporous Single-Layer Graphene Membrane

Abstract

Abstract In recent years carbon nanotubes and other carbon nanostructures such as graphene sheets have attracted a lot of attention due to their unique mechanical, thermal and electrical properties. These structures can be used in desalination of sea water, removal of hazardous substances from water tanks, gases separation, and so on. The nanoporous single layer graphene membranes are very efficient for desalinating water due to their very low thickness. In this method, water-flow thorough the membrane and salt rejection strongly depend on the applied pressure and size of nanopores that are created in graphene membrane. In this study, the mechanism of passing water and salt ions through nanoporous single-layer graphene membrane are simulated using classical molecular dynamics. We examined the effects of applied pressure and size of nanopores on desalination performance of NPG membrane. Unlike previous researches, we considered the flexibility of the membrane. The results show that by increasing the applied pressure and diameter of the nanopores, water-flow through membrane increases, meanwhile salt rejection decreases.