Elastic Lennard-Jones Polymers Meet Clusters -- Differences and Similarities

TL;DR

This study explores phase transitions and structural morphologies of elastic Lennard-Jones polymers, revealing size-dependent behaviors and similarities to atomic clusters through advanced Monte Carlo simulations.

Contribution

It introduces a detailed analysis of polymer phase transitions and morphology classification, highlighting size effects and cluster-like behaviors.

Findings

Low-temperature behavior varies non-monotonically with system size.

Polymer morphologies include both icosahedral and non-icosahedral structures.

Behavior shows broad similarities to unbound atomic clusters.

Abstract

We investigate solid-solid and solid-liquid transitions of elastic flexible off-lattice polymers with Lennard-Jones monomer-monomer interaction and anharmonic springs by means of sophisticated variants of multicanonical Monte Carlo methods. We find that the low-temperature behavior depends strongly and non-monotonically on the system size and exhibits broad similarities to unbound atomic clusters. Particular emphasis is dedicated to the classification of icosahedral and non-icosahedral low-energy polymer morphologies.