Systematic coarse-graining of atomistic models for simulation of polymeric systems

A self-consistent systematic mapping procedure for polymer models from the atomistic to the meso-scale is presented. It allows to efficiently derive meso-scale models with one interaction center per chemical repeat unit from atomistic models preserving the polymer identity. Polymers in the melt and in solution at ambient conditions are investigated atomistically. We show in detail the optimization of a corresponding mesoscale model for polystyrene in the melt. These results are compared to our earlier data for polyisoprene melt and solution systems. Atomistic and coarse-grained results for the structure are compared to each other. We additionally point out the strengths and weaknesses of the approach. (c) 2005 Published by Elsevier Ltd.