Simple flexible polymers in a spherical cage

TL;DR

This study uses advanced Monte Carlo simulations to explore how spherical confinement influences the thermodynamic behavior and phase transitions of a flexible homopolymer, revealing significant effects on collapse but not freezing.

Contribution

It introduces a comprehensive simulation approach combining parallel tempering, multi-histogram reweighting, and multicanonical methods to analyze confined polymers.

Findings

Spherical confinement significantly shifts the collapse transition.

Freezing transition remains largely unaffected by confinement.

Thermodynamical observables are characterized over a broad temperature range.

Abstract

We report the results of Monte Carlo simulations investigating the effect of a spherical confinement within a simple model for a flexible homopolymer. We use the parallel tempering method combined with multi-histogram reweighting analysis and multicanonical simulations to investigate thermodynamical observables over a broad range of temperatures, which enables us to describe the behavior of the polymer and to locate the freezing and collapse transitions. We find a strong effect of the spherical confinement on the location of the collapse transition, whereas the freezing transition is hardly effected.