How do transport mechanisms shape material design in RO membranes? A molecular dynamics perspective

With growing global freshwater demand, how can we innovate desalination technologies for long-term sustainability? Reverse osmosis (RO) remains the most effective method, but advancing its performance depends on deeper insight into membrane materials and transport mechanisms. This work investigates how molecular dynamics (MD) simulations are reshaping our understanding of transport behaviors and structural attributes in various RO membranes, especially those incorporating nanomaterials such as graphene-based structures, metal-organic frameworks and nanotubes. MD techniques enable the prediction of membrane performance under varying conditions, often reducing reliance on extensive experimental trials. We explore key MD principles, common force fields, simulation strategies, and specialized software used in RO research, highlighting MD’s advantages over traditional continuum models. By illuminating how nanoscale features govern permeability, selectivity, and efficiency, this review points toward a future of smarter, more effective RO membrane design.