Conformational phase diagram for polymers adsorbed at ultrathin nanowires

TL;DR

This study maps the structural phases of polymers adsorbed on nanowires, revealing various conformations like droplets and nanotube-like films, using Monte Carlo simulations to understand phase transitions.

Contribution

It provides the first comprehensive conformational phase diagram for polymers on nanowires, identifying key structural phases and transition mechanisms.

Findings

Identified distinct structural phases such as droplets and nanotube-like films.

Mapped the phase diagram as a function of binding strength and wire thickness.

Analyzed structural order parameters to elucidate phase transitions.

Abstract

We study the conformational behavior of a polymer adsorbed at an attractive nanostring and construct the complete structural phase diagram in dependence of the binding strength and effective thickness of the string. For this purpose, Monte Carlo optimization techniques are employed to identify lowest-energy structures for a coarse-grained hybrid polymer-wire model. Among the representative conformations in the different phases are, for example, compact droplets attached to the string and also nanotube-like monolayer films wrapping the string in a very ordered way. We here systematically analyze low-energy shapes and structural order parameters to elucidate the transitions between the structural phases.