Analytical soft-core potentials for macromolecular fluids and mixtures

TL;DR

This paper develops an analytical model for polymer melts as soft colloidal particles, accurately reproducing micro- and mesoscopic properties and validated by molecular dynamics simulations.

Contribution

It introduces a parameter-free analytical description of polymer melts as soft colloids, bridging micro- and mesoscopic scales with validated pair correlation functions.

Findings

Derived pair correlation functions match molecular dynamics data

Coarse-grained model accurately captures fluid properties

Effective pair potentials are consistent with microscale simulations

Abstract

An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters reproduce those computed from united atom molecular dynamics simulations. The coarse-grained description correctly bridges micro- and mesoscopic fluid properties. Molecular dynamics simulations of soft colloidal particles interacting through the calculated effective pair potentials are consistent with data from microscale simulations and analytical formulas.