Tali Mutat | Searcharxiv

arXiv2011

Morphological Similarities between Single-walled Nanotubes and Tubelike Structures of Polymers with Strong Adsorption Affinity to Nanowires

In their tubelike phase, nanowire-adsorbed polymers exhibit strong structural similarities to morphologies known from single-walled carbon (hexagonal) and boron (triangular) nanotubes. Since boron/boron nitride tubes require some disorder for stability the triangular polymer tubes provide a closer analog to the carbon tubes. By means of computer simulations of both two and three dimensional versions of a coarse-grained bead-spring model for the polymers, we investigate their structural properties and make a detailed comparison with structures of carbon nanotubes.

cond-mat.soft↗

arXiv2011

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

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.

cond-mat.soft↗