Molecular dynamics investigation of membrane fouling in organic solvents

Membrane fouling, which is a key obstacle in implementing membrane technology, has been studied extensively for aqueous feeds. With increasing interests organic solvent applications, corresponding effort on understanding fouling warranted. This study employs molecular dynamics simulations to unveil the mechanisms underlying different adsorption behaviors of dextran onto polyacrylonitrile (PAN) three polar and protic solvents, namely, water, formamide ethanol. The dextran-membrane separation distance lowest followed by ethanol then formamide, agrees with worse flux decline water relative observed experimentally. greatest tendency tied most attractive interaction. On other hand, lower linked enhanced solvation molecule membrane, deters membrane. Specifically, leads least adsorption, exhibits solvent-dextran solvent-membrane interaction energies, highest solvent-accessible surface area (SASA) dextran, also density molecules shell closest As ethanol, it gives part dextran. foulant deviates from that similarly important implications highlights need enhancing solvents.