Hierarchical modelling of polystyrene surfaces

Abstract

We present hierarchical simulations of amorphous polystyrene surfaces: first, we use a systematically coarse-grained description of atactic polystyrene that allows for efficient equilibration of polystyrene chain conformations and chain packing at the surface. This approach is followed by an inverse-mapping procedure that reintroduces the atomistic degrees of freedom in the coarse-grained structures and provides a detailed atomic-scale picture of the polymer surface characteristics and a direct comparison with experimental data, as the orientation of the rings at the surface. At the level of the coarse-grained modelling, several system specific properties, closely related to the molecular architecture such as the chain tacticity, can already be studied. We investigate how amorphous polystyrene surface properties depend on the molecular weight of the polymer, on the temperature and on the chain tacticity.