Accurate modeling approach for the structural comparison between monolayer polymer tubes and single-walled nanotubes

TL;DR

This paper investigates the structural similarities between coarse-grained polymer tubes and single-walled nanotubes, demonstrating that polyhedral tube models are essential for accurate interpretation of their morphology.

Contribution

It introduces the application of polyhedral tube models to explain the structural behavior of polymer nanotubes, contrasting with standard geometrical models used for atomistic nanotubes.

Findings

Polymer nanotubes exhibit morphologies similar to single-walled nanotubes.

Standard geometrical models are inadequate for interpreting polymer nanotube structures.

Polyhedral tube models successfully explain the structural behavior of polymer nanotubes.

Abstract

In a recent computational study, we found highly structured ground states for coarse-grained polymers adsorbed to ultrathin nanowires in a certain model parameter region. Those tubelike configurations show, even at a first glance, exciting morphological similarities to known atomistic nanotubes such as single-walled carbon nanotubes. In order to explain those similarities in a systematic way, we performed additional detailed and extensive simulations of coarse-grained polymer models with various parameter settings. We show this here and explain why standard geometrical models for atomistic nanotubes are not suited to interpret the results of those studies. In fact, the general structural behavior of polymer nanotubes, as well as specific previous observations, can only be explained by applying recently developed polyhedral tube models.