Comparison Between Coarse‐Graining Models for Polymer Systems: Two Mapping Schemes for Polystyrene

Abstract

AbstractWe present a detailed study of a new, optimized coarse‐grained (CG) model of polystyrene (PS) and compare it with a recently published one (Harmandaris et al.,Macromolecules2006,39, 6708). By implementing a different mapping scheme, the new model, augmented with softer nonbonded interactions, better reproduces the local chain conformations and melt packing observed in atomistic simulations of atactic PS. Both models properly predict the bonded distributions and are capable of simulating different tacticities without needing sidegroups. Both CG models fit dynamic data from long atomistic simulations after determining the scale factor for the simulation time. Together with a rigorous back‐mapping procedure from the mesoscopic to atomistic description, this opens up a very feasible way for generating very long atomistic trajectories.magnified image