Hydration structure of reverse osmosis membranes studied via neutron scattering and atomistic molecular simulation

Reverse osmosis (RO) membranes are becoming popular as energy saving and environmentally friendly materials for the desalination of water. Toward the rational design of RO membranes, we performed contrast-variation neutron scattering measurements and atomistic molecular dynamics (MD) simulations on polyamide/water systems with various water contents and deuteration ratios. The experimental and computational structure factors showed good agreement for all the systems examined. The structure of the water-rich polyamide/water system obtained from MD calculation showed that the water clusters are well connected to each other, and a relatively large number of water molecules are present at a distance over 3 A from the polyamide. The partial radial distribution functions were calculated, and strong interactions were observed between water and the carboxyl group in polyamide. Thus, the water permeability of the RO membrane can be expected to improve when more carboxyl groups are introduced. In addition, the polyamide–polyamide interaction was found to be equal to or smaller than the polyamide–water interactions and relatively weak in the water-rich system.