Relating monomer to center-of-mass distribution functions in macromolecular fluids: extension to arbitrary systems

TL;DR

This paper extends the PRISM framework to relate monomer-monomer and center-of-mass pair correlation functions in complex macromolecular fluids, aiding semi-analytic coarse-grained modeling.

Contribution

It introduces a general relationship between monomer and CM correlation functions applicable to arbitrary macromolecular mixtures, expanding previous homopolymer results.

Findings

Derived a universal relation between monomer and CM pair correlation functions.

Applicable to arbitrary mixtures of macromolecules of any structure.

Facilitates development of coarse-grained models for complex fluids.

Abstract

In the framework of the polymer reference interaction site model (PRISM) extended to incorporate the centers of mass (CM) of the groups of monomers constitutive of the macromolecules as auxiliary sites, a general relationship between the monomer-monomer and CM-CM pair correlation functions is derived for arbitrary mixtures of macromolecules of arbitrary structure. It extends previous results for homopolymer fluids and should be useful to develop semi-analytic coarse-grained descriptions of complex fluids.