Polystryene films confined between gold surfaces

The properties of thin short-chain polystyrene films between two parallel Au(111) surfaces are studied using a combination of density functional theory (DFT) and classical molecular dynamics (MD) simulations. The chemical interaction with the surface is calculated with DFT and the results are used to develop accurate atomistic classical surface potentials. These potentials are used in the MD simulations to investigate several systems with various film thickness and the effect of increasing confinement on the structural and dynamical properties of the films will be presented. A coarse-grained model is developed and used to study longer-chain polystyrene films and larger systems.