Nanoporous graphene as a reverse osmosis membrane: Recent insights from theory and simulation

• We review recent progress in the computational study of graphene as an RO membrane. • We introduce graphene and current knowledge about its mass transport properties. • We examine six key mechanisms that govern salt rejection in graphene. • Molecular dynamics have played a dominant role in the study of graphene membranes. • We suggest a greater role for quantumlevel simulations and macroscale computation.