Understanding coil-to-globule transition of polymers with the aid of a novel cluster analysis technique

TL;DR

This paper introduces a new cluster analysis method to study the coil-to-globule transition in polymers, revealing a two-stage collapse process with complex cluster formation dynamics.

Contribution

A novel cluster analysis algorithm is applied to polymer simulations, enabling detailed insights into the kinetics and morphology of coil-to-globule transition.

Findings

Supports a two-stage collapse model

Reveals complex cluster formation along the chain

Provides quantitative analysis of cluster shapes and sizes

Abstract

In this article, a novel cluster analysis algorithm was employed in the study of polymer coil to globule transition via single chain Monte Carlo simulations. The algorithm, which has been recently applied in Molecular Dynamics simulations of atomistic systems that tend to phase separate [arXiv: 1307.7366 [cond-mat.soft]], provides us with a convenient means to map out the dynamics of "pearls" formation along the backbone chain together with extracting meaningful quantitative information about their shape and size distribution. Preliminary findings tend to favour a two-stage model of collapse kinetics, although a more complicated picture emerges when looking at the details of cluster formation along the chain.