Multiscale Modeling of Coarse-Grained Macromolecular Liquids

TL;DR

This paper introduces an analytical multiscale modeling approach for polymer liquids derived from the Ornstein-Zernike equation, enabling accurate and transferable predictions of structure across different systems with computational efficiency.

Contribution

It presents a first-principle, analytical multiscale method for coarse-grained polymer liquids that accurately predicts structure and is transferable across various parameters.

Findings

Quantitative agreement with atomistic simulations

Accurately captures large and local scale properties

Computationally efficient modeling approach

Abstract

A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer liquids. The approach is analytical, and for this reason is transferable. It is here applied to determine the structure of several polymeric systems, which have different parameter values, such as molecular length, monomeric structure, local flexibility, and thermodynamic conditions. When the pair distribution function obtained from this procedure is compared with the results from a full atomistic simulation, it shows quantitative agreement. Moreover, the multiscale procedure accurately captures both large and local scale properties while remaining computationally advantageous.