Nanoporous glassy graphene as a reverse osmosis membrane: Molecular dynamics study

We simulated the reverse osmosis desalination process using classical molecular dynamics simulation to investigate the efficacy of single-layer glassy graphene to filtrate Na and Cl ions from saltwater. We point out the filtration performance of glassy graphene membranes as a function of pore area, applied pressure, and chemical functionalization. Our findings show that the glassy graphene membrane blocks the passage of salt ions and allows the passage of water molecules for pores with area < 100 A2, and hydrogenated (-H) and hydroxylated (-OH) groups linked to the edges of glassy graphene pores. The permeability of this 2D glass material is in order of magnitude as crystalline graphene and high than conventional reverse osmosis membranes.