Topological Analysis of Linear Polymer Melts

TL;DR

This paper presents an algorithm to analyze the topology of linear polymer melts by reducing atomistic samples to primitive path networks, revealing universal topological features across different polymers.

Contribution

It introduces a novel algorithm for topological reduction and provides a unifying microscopic description of polyethylene and cis-1,4 polybutadiene melts.

Findings

Radial distribution function of entanglements characterized

Distribution of monomers between entanglements analyzed

Universal topological features identified across polymers

Abstract

We introduce an algorithm for the reduction of computer generated atomistic polymer samples to networks of primitive paths. By examining network ensembles of Polyethylene and cis-1,4 Polybutadiene melts, we quantify the underlying topologies through the radial distribution function of entanglements and the distribution of the number of monomers between entanglements. A suitable scaling of acquired data leads to a unifying microscopic topological description of both melts.