  We study the properties of a polycarbonate melt near a nickel surface as a
model system for the interaction of polymers with metal surfaces by employing a
multiscale modeling approach. For bulk properties a suitably coarse grained
bead spring model is simulated by molecular dynamics (MD) methods with model
parameters directly derived from quantum chemical calculations. The surface
interactions are parameterized and incorporated by extensive quantum mechanical
density functional calculations using the Car-Parrinello method. We find strong
chemisorption of chain ends, resulting in significant modifications of the melt
composition when compared to an inert wall.
