Consistent and transferrable coarse-grained model for semidilute polymer solutions in good solvent

TL;DR

This paper introduces a tunable coarse-grained model for linear polymers that accurately predicts thermodynamic and structural properties in semidilute solutions, reducing computational costs and applicable across various densities.

Contribution

A novel multiblob coarse-grained model that is transferable and quantitatively predicts properties of semidilute polymer solutions in good solvent conditions.

Findings

Accurately reproduces universal properties of polymer solutions.

Effective in the semidilute regime with limited computational effort.

Model's predictive capability extends across different densities and resolutions.

Abstract

We present a coarse-grained model for linear polymers with a tunable number of effective atoms (blobs) per chain interacting by intra- and inter-molecular potentials obtained at zero density. We show how this model is able to accurately reproduce the universal properties of the underlying solution of athermal linear chains at various levels of coarse-graining and in a range of chain densities which can be widened by increasing the spatial resolution of the multiblob representation, i.e., the number of blobs per chain. The present model is unique in its ability to quantitatively predict thermodynamic and large scale structural properties of polymer solutions deep in the semidilute regime with a very limited computational effort, overcoming most of the problems related to the simulations of semidilute polymer solutions in good solvent conditions.