Spontaneous formation of helical states in polymer chains via molecular dynamics simulation

TL;DR

This study uses molecular dynamics simulations to explore how polymer chains spontaneously form helical structures during collapse, revealing temperature-dependent pathways and structural properties.

Contribution

It demonstrates the spontaneous formation of helical states in polymer chains through detailed molecular dynamics simulations, highlighting the role of temperature and interaction models.

Findings

Polymer collapse can lead to helical structures at low temperatures.

Different collapse pathways depend on temperature and interaction models.

Structural properties vary significantly during the collapse process.

Abstract

Molecular process of polymer collapse was reproduced by isothermal molecular dynamics simulation. The initial polymer chains were obtained by mean of random walks in continuum space. Two potential models were considered to represent short range interactions between monomers. Various structural properties during the collapse of the polymer were measured and different collapse pathways were observed. For low temperatures, we have obtained a spontaneous collapse to helical states.