Sorption of organic solvents on the surface of crystalline syndiotactic polystyrene studied by molecular dynamics simulation

A molecular dynamics simulation was performed of the interface between the δe form of crystalline syndiotactic polystyrene and organic liquids, such as benzene and chloroform, in order to investigate the sorption-desorption mechanism of the solvents on the surface of the crystalline membranes, which have a molecular cavity. The sorption behavior was investigated using two surface models, i.e. the (100) and (010) interfaces. The sorption of the solvent molecules occurred only for the (100) interface model for both solvents. Chloroform was more likely absorbed by the membrane than benzene. It was found that the ordering of the liquid on the crystal surface plays an important role in the sorption mechanism.