paper

One size fits all: equilibrating chemically different polymer liquids through universal long-wavelength description

arXiv:1610.07514 · doi:10.1063/1.4922538

Abstract

Mesoscale behavior of polymers is frequently described by universal laws. This physical property motivates us to propose a new modeling concept, grouping polymers into classes with a common long-wavelength representation. In the same class samples of different materials can be generated from this representation, encoded in a single library system. We focus on homopolymer melts, grouped according to the invariant degree of polymerization. They are described with a bead-spring model, varying chain stiffness and density to mimic chemical diversity. In a renormalization group-like fashion library samples provide a universal blob-based description, hierarchically backmapped to create configurations of other class-members. Thus large systems with experimentally-relevant invariant degree of polymerizations (so far accessible only on very coarse-grained level) can be microscopically described. Equilibration is verified comparing conformations and melt structure with smaller scale conventional simulations.

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