Abstract
Hydration has a significant effect on surface of the copolymer membranes.
•Effect of hydration on poly(VC-co-PEGMA) was studied using MD simulations.•Polymer properties compares well with experimentally derived properties.•Surface changes based on hydrophilicity and hydrophobicity of the polymers.•Surface hydration and its effect on antifouling was discussed.•Density functional theory was performed to understand interactions in dry and solvent environment.
Polyvinyl chloride (PVC) membranes are widely used in water treatment because of their low cost and chemical stability. However, PVC membranes can become fouled, and this restricts their applications in membrane technology. In order to enhance the antifouling property of PVC membranes, copolymers such as poly(vinyl chloride-co-poly(ethylene glycol)methyl ether methacrylate) (poly(VC-co-PEGMA)) with different PEGMA segment percentages were synthesized in our previous work. Experimentally, it was observed that the poly(VC-co-PEGMA) copolymer has better antifouling properties than those of PVC membranes. Here, we explore effect of the PEGMA segment percentage on the surface hydration properties of poly(VC-co-PEGMA) copolymers. Density functional theory calculations and molecular dynamics simulations were carried out to understand the interactions between PVC and PEGMA. Model structures of these systems were validated by comparing the simulated values of their volumetric properties with the experimental values. MD studies showed that increasing PEGMA percentage in the copolymer increases the interaction with water molecules, leading to improved resistance to fouling. The antifouling mechanism is also discussed with respect to surface hydration and water dynamicity. This study could form a basis for the systematic studies of polymeric membranes as well as their stability from the extent of solvent–polymer, solvent–solvent, and polymer–polymer interactions.