Computer simulations of water flux and salt permeability of the reverse osmosis FT-30 aromatic polyamide membrane

► We generate an atomic model of the polyamide FT-30 membrane used for reverse osmosis. ► MD simulations are used to calculate the permeability of salt water. ► The results are in good agreement with experiments. ► Computational modeling offers a promising approach to explore novel materials for reverse osmosis membranes.