Advanced multicanonical Monte Carlo methods for efficient simulations of nucleation processes of polymers

TL;DR

This paper introduces advanced multicanonical Monte Carlo methods with novel moves and extensions to efficiently simulate nucleation and freezing transitions in polymers, addressing computational challenges related to surface effects and chain length dependence.

Contribution

The paper presents new Monte Carlo moves and two extensions to the multicanonical method specifically designed for polymer nucleation simulations.

Findings

Enhanced simulation efficiency for polymer freezing transitions

Successful implementation of novel Monte Carlo moves

Overcoming computational challenges in liquid-solid and solid-solid transitions

Abstract

The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible, elastic polymers depend on the precise chain length. Performing multicanonical Monte Carlo simulations, we faced several computational challenges in connection with liquid-solid and solid-solid transitions. For this reason, we developed novel methods and update strategies to overcome the arising problems. We introduce novel Monte Carlo moves and two extensions to the multicanonical method.