Formation of helical states in wormlike polymer chains

TL;DR

This paper introduces a potential model for wormlike polymers, demonstrating the formation of various conformational phases, including stable helical states, through multicanonical Monte Carlo simulations.

Contribution

It presents a novel potential for wormlike chains and characterizes four distinct phases, including two types of helix states, in polymer conformations.

Findings

Successfully modeled helix ground states with up to 6.5 loops

Identified four conformational phases including coil, globule, and two helix phases

Demonstrated phase transitions using multicanonical Monte Carlo simulations

Abstract

We propose a potential for wormlike polymer chains which can be used to model the low-temperature conformational structures. We successfully reproduced helix ground states up to 6.5 helical loops, using the multicanonical Monte Carlo simulation method. We demonstrate that the coil-helix transition involves four distinct phases: coil(gaslike), collapsed globular(liquidlike), and two helical phases I and II (both solidlike). The helix I phase is characterized by a helical structure with dangling loose ends, and the helix II phase corresponds to a near perfect helix ordering in the entire crystallized chain.