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

Structural arrangements of polymers adsorbed at nanostrings

“…In the adf we clearly see the signals from two different regions with different chiralities as well as from defects in that structure. A detailed, systematic analysis of monolayer structures at high string attraction strength and different effective string thicknesses is subject of ongoing studies [20,21].…”

Thermal oscillations of structurally distinct single-walled carbon nanotubes

“…Sânchez-Portal et al 27 also found some dependence on nanotube radius in an ab initio study. A recent study 28 provides accurate parameters for all types of nanotubes and shows that the simple expression 8 for the radius as a function of n and m is more complex, 29 thereby further emphasizing the need to use atomistic models. We are unaware of a comphrehensive study that considers the effect of structure on multiple lateral modes of doubly clamped SWCNTs, and in view of the above-described contradictions, this issue requires clarification.…”

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

“…5 in Ref. [36]). In Table 2, results for (6,0) and (4,3) tubes are therefore listed in the same row.…”

“…(3.3) for the calculation of the SWCNT radius. This error can be bigger than the differences between radii of two SWCNTs of different type [36].…”

“…A more detailed numerical analysis of the deviations between the conventional and the polyhedral approach is given in Ref. [36].…”