Enhancing the seawater desalination performance of multilayer reduced graphene oxide membranes by introducing in-plane nanopores: a molecular dynamics simulation study

Abstract

In this study, using MD simulation, the effect of creating in-plane nanopores in a reduced graphene oxide (rGO) membrane and the formation of a reduced nanoporous graphene oxide (rNPGO) membrane is proposed to increase salt rejection and water flux. To this end, the desalination performance of r1NPGO, r2NPGO and r4NPGO membranes, which have 1, 2 and 4 pore(s), respectively, with a diameter of 0.9 nm and the r1NPGO-3 nm membrane, which has 1 pore with an approximate diameter of 3.0 nm, was investigated and compared from a molecular point of view. The simulation results show that in the rNPGO membranes, by increasing the number of pores from 1 to 4, water flux increases by ∼6 times compared to the rGO membrane. Meanwhile, upon increasing the pore size from 0.9 to 3.0 nm, water flux is enhanced by ∼16 times compared to the rGO membrane. The simulation results also demonstrate that the rGO membrane has two paths for water penetration, which are called the interlayer pathway and in-slit pathway. Moreover, pores in the rNPGO membranes provide another additional path for water transfer by shortening the lateral size of the membranes. This path is referred to as the in-pore pathway. By increasing the size of the pore in the r1NPGO-3 nm membrane, the contribution of the in-pore pathway increases and plays an important role. Furthermore, the simulation results show that in all rGO and rNPGO membranes, the interlayer space acts as a barrier for ions. Therefore, complete salt rejection is observed. Interestingly, by increasing the pore size in the r1NPGO-3 nm membrane, this membrane still maintains complete salt rejection. The observed phenomenon can be a result of very high water flux in this membrane. By increasing water flux, the presence of water molecules around Na⁺ and Cl⁻ ions decreases. As a result, the formation of Na⁺Cl⁻ ionic clusters is strengthened in such a way that these clusters do not have the ability to pass through large pores of 3.0 nm.