Computer Simulations for Macromolecular Science

In the context of a few characteristic examples, the perspectives of computational materials science for polymeric systems are being discussed. The examples chosen cover the range from atomistic/quantum models to coarse grained bead spring polymer models. Cartoon of the average chain conformations near the surface. Since the chains are relatively short and only the chain ends adsorb, there is no entanglement network, which would otherwise enhance the bulk adhesion to the surface. Black lines represent chains with both chain ends stuck to the surface, red lines represent chains with only one chain end stuck to the surface and the other in the bulk, and light blue lines represent chains in the bulk. 29 magnified image Cartoon of the average chain conformations near the surface. Since the chains are relatively short and only the chain ends adsorb, there is no entanglement network, which would otherwise enhance the bulk adhesion to the surface. Black lines represent chains with both chain ends stuck to the surface, red lines represent chains with only one chain end stuck to the surface and the other in the bulk, and light blue lines represent chains in the bulk. 29