Star polymers as unit cells for coarse-graining cross-linked networks

TL;DR

This paper introduces a coarse-graining method for cross-linked polymer networks using star polymers as unit cells, simplifying the network while preserving key mechanical properties, demonstrated through computer simulations.

Contribution

It proposes a novel coarse-graining approach that replaces groups of star polymers with effective soft particles, maintaining essential network properties.

Findings

Effective soft particles accurately replicate network mechanics.

Coarse-grained models reduce complexity significantly.

Method validated through isotropic compression simulations.

Abstract

Reducing the complexity of cross-linked polymer networks by preserving their main macroscale properties, is key to understanding them, and a crucial issue is to relate individual properties of the polymer constituents to those of the reduced network. Here we study polymer networks in a good solvent, by considering star polymers as their unit elements, and first quantify the interaction between their centers of masses. We then reduce the complexity of a network by replacing sets of its bridged star polymers by equivalent effective soft particles with dense cores. Our coarse graining allows us to approximate complex polymer networks by much simpler ones, keeping their relevant mechanical properties, as illustrated in computer experiments on an isotropic compression.