相关论文: Accurate modeling approach for the structural comp…

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…

We study ground states of a hybrid system consisting of a polymer and an attractive nanowire by means of computer simulations. Depending on structural and energetic properties of the substrate, we find different adsorbed polymer…

Certain sequences of peptoid polymers (synthetic analogs of peptides) assemble into bilayer nanosheets via a nonequilibrium assembly pathway of adsorption, compression, and collapse at an air-water interface. As with other large-scale…

We use a multiscale procedure to derive a simple continuum model of multiwalled carbon nanotubes that takes into account both strong covalent bonds within graphene layers and weak bonds between atoms in different layers. The model predicts…

The structures of long-range ordered physisorbed monolayer on a carbon nanotube are examined. Geometrical and energetical constraints determining the order of such monolayers are discussed. A number of symmetrically different, strongly…

Cylindrical multishell structure is one of the prevalent atomic arrangements in nanowires. Being multishell, the well-defined atomic periodicity is hardly realized in it because the periodic units of individual shells therein generally do…

Over the past two decades polymer nanocomposites have received tremendous interest from industry and academia due to their advanced properties comparative to polymer blends. Many computational studies have revealed that the macroscopic…

Polymer-grafted nanoparticles are versatile building blocks that self-assemble into a rich diversity of mesostructures. Coarse-grained molecular simulations have commonly accompanied experiments by resolving structure formation pathways and…

To investigate cylindrical ultrathin copper nanowires, we performed atomistic simulations using the steepest descent method. The stable structures of the cylindrical ultrathin copper nanowires were multi-shell packs composed of coaxial…

We describe both pi-conjugated polymers and semiconducting single-walled carbon nanotubes because of the remarkable similarities in their behavior under photoexcitation. The common themes between these two seemingly different classes of…

We present a paradigm in constructing very stable, faceted nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases. Our ab initio density functional calculations indicate that…

Generalized-ensemble simulations enable the study of complex adsorption scenarios of a coarse-grained model polymer near an attractive nanostring, representing an ultrathin nanowire. We perform canonical and microcanonical statistical…

The structure of polyelectrolytes is highly sensitive to small changes in the interactions between its monomers. In particular, interactions mediated by counterions play a significant role, and are affected by both specific molecular…

A critical analysis of recent advances in synthesis and electrical characterization of nanofibers and nanotubes made of different conjugated polymers is presented. The applicability of various theoretical models is considered in order to…

A suspended carbon nanotube can act as a nanoscale resonator with remarkable electromechanical properties and the ability to detect adsorption on its surface at the level of single atoms. Understanding adsorption on nanotubes and other…

Carbon nanotubes have attracted considerable interest for their unique electronic properties. They are fascinating candidates for fundamental studies of one dimensional materials as well as for future molecular electronics applications. The…

We propose a review of the current knowledge about the synthesis, magnetic properties and applications of magnetic cylindrical nanowires and nanotubes. By "nano" we consider diameters reasonably smaller than a micrometer. At this scale,…

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…

Most of the works devoted so far to the electronic band structure of multiwall nanotubes have been restricted to the case where the individual layers have the same helicity. By comparison, much less is known on the electronic properties of…

The recent discovery of pure boron nanotubes raises questions about their detailed atomic structure. Previous simulations predicted tubular structures with smooth or puckered surfaces. Here, we present some novel results based on ab initio…