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

Abstract

We 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., Macromolecules 2006, 39, 6708). By implementing a different mapping scheme, the new model, augmented with softer nonbonded interactions, better reproduces the local chain conformations and melt… (More)

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