On the existence of helical structures during the collapse of flexible homopolymers: A Wang-Landau study

TL;DR

This study uses the Wang-Landau method to investigate phase transitions in flexible homopolymers, providing evidence for metastable helical structures during collapse, especially in small chains.

Contribution

First application of Wang-Landau sampling to analyze thermodynamics and structural transitions in homopolymers up to 512 monomers.

Findings

Peak in specific heat indicates metastable helical structures

Helical structures observed in small chains ($N<100$)

Thermodynamic properties mapped across chain lengths

Abstract

In this work, we report our results on the phase transition of a flexible homopolymer from a stretched chain to a compact globule. The Wang-landau method is used to study the thermodynamic properties of a the chain up to 512 monomers. We believe that the peak in the specific heat at low temperature $T\approx 0.05$ for small chain sizes $N<100$ is a clear evidence of the existence of metastable helical structures observed in a previous study.