Simulation of polymer melts. II. From coarse-grained models back to atomistic description

Abstract

Starting out from a computer simulation of a rather simple bead spring model, where the parameters are determined from an atomistic model by a numerical renormalization procedure (preceeding paper), after long simulation runs the chemical details are reintroduced into the coarse-grained chains. The resulting microscopic structure is compared to neutron scattering results. The procedure is tested for two different polycarbonate modifications.