Simulation of polymer melts. I. Coarse-graining procedure for polycarbonates

Abstract

The paper introduces a systematic procedure to coarse grain atomistic polymer models into a mesoscopic model, which then allows an effective and fast simulation of melts. The method, which provides information on both static and dynamic properties, is tested for three different modifications of polycarbonate. The models successfully describe the variation in the Vogel—Fulcher temperature as well as the total chain extension. The effective speedup compared to the corresponding atomistic simulation is significantly above 103.