Systematic Coarse-Graining of a Phase-Separating Polymer Blend: Polyisoprene and Polystyrene

摘要

Phase separation in polymer blends happens on mesoscopic scales which cannot be captured by atomistic simulations. Therefore almost all simulations of polymer blends have been conducted either using simple bead-spring models~1 lattice models,~3 or highly chemically detailed united Wore~5 or even fully atomistic models.~8 Bead-spring models cannot account for the specific identities of individual polymers. Most chemically detailed models are prohibitively long slow to simulate the behavior on microsecond scales.