Molecular Dynamics simulation of Diffusion Coefficient of Gases in Polystyrene

The transport of low-molar-mass substances through polymers is a topic of broad interest. The technological relevance of such behaviour has become evident in recent years through the rapidly growing demand for polymers with specified gas-transport properties. Examples are selective membranes for separation technology, e.g., gas separation membranes (employed in the fastest growing among gas separation methods) [1], or barrier membranes, i.e., highly impermeable yet flexible films. Despite this manifest increase in technological demand, however, there has been, until very recently, a considerable lack of fundamental understanding of the mechanisms underlying the solubility and diffusion of even the smallest molecules in macromolecular substances.