Related papers: Structure of Carbon Nanotube-dendrimer composite
We formulate the configurational partition function for dendrimers, taking explicit account of their conformations and segmental interactions. Two approximate schemes are presented, one based on the effective dendrimer-dendrimer…
Poor screening of the long-range Coulomb interaction in one-dimensional carbon nanotubes results in a peculiar picture of contact phenomena. Being brought to a contact with a metal, conducting nanotube accumulates electric charge whose…
Extensive molecular dynamics simulations of water permeation and ion selectivity of the single-walled carbon nanotubes with the radial deformation are presented . The simulated results indicate that there is a close relationship between the…
This article provides an overview of the modeling of the effective thermomechanical properties of the multifunctional carbon nanotube (CNT) reinforced hybrid composites for advanced structural applications. The novel constructional feature…
Molecular dynamics simulations have been used to investigate the structures of Lennard-Jones (LJ) nanowires (NWs) encapsulated by carbon nanotubes (CNTs). We found that, when the radius of CNTs is small, the structures of NWs are quite…
We study the interface between carbon nanotubes (CNTs) and surface-deposited titanium using electron microscopy and photoemission spectroscopy, supported by density functional calculations. Charge transfer from the Ti atoms to the nanotube…
The ability to design and dynamically control chiroptical responses in solid-state matter at wafer scale enables new opportunities in various areas. Here we present a full stack of computer-aided designs and experimental implementations of…
Using first-principles total-energy pseudopotential calculations, we have studied the properties of chains of potassium and aluminum in nanotubes. For BN tubes, there is little interaction between the metal chains and the tubes, and the…
The mechanism of the selective dispersion of single-walled carbon nanotubes (CNTs) by polyfluorene polymers is studied in this paper. Using extensive molecular dynamics simulations, it is demonstrated that diameter selectivity is the result…
Black phosphorus is not stable when it is exposed to air. When covered or terminated by single layer carbon atoms, such as graphene carbon nanotube, it is more strongly protected in the rapid degradation than the bare black phosphorus.…
DNA interactions with polycations are not only important for our understanding of chromatin compaction but also for characterizing DNA-binding proteins involved in transcription, replication and repair. DNA is known to form several types of…
We use monomer-resolved numerical simulations to study the positional and orientational structure of a dense dendrimer solution, focusing on the effects of dendrimers' prolate shape and deformability on the short-range order. Our results…
To investigate the interaction between carbon and Mobius-type carbon nanobelts and nickel, cadmium, and lead nanoclusters, we utilized the semiempirical tight binding framework provided by xTB software. Through our calculations, we…
We have performed fully atomistic classical molecular dynamics (MD) simulations to calculate the effective interaction between two polyamidoamine (PAMAM) dendrimers. Using the umbrella sampling (US) technique, we have obtained the potential…
Carbon nanotubes (CNT) have a very large application potential in the rapid developing field of molecular electronics. Infinite single-wall metallic CNTs have theoretically a conductance of 4e2/h because of the two electronic bands crossing…
We present a detailed study of the geometry, structure and energetics of carbon nanotube caps. We show that the structure of a cap uniquely determines the chirality of the nanotube that can be attached to it. The structure of the cap is…
The static and dynamic properties of dendrimers in semidilute solutions of linear chains of comparable size are investigated using Brownian dynamics simulations. The radius of gyration and diffusivity of a wide variety of low generation…
The electrical conductivity of the polyimide R-BAPB polymer filled with single-wall carbon nanotubes (CNT) with chirality (5,5) is modeled using a multi-scale approach. The modeling starts with molecular dynamics simulations of…
In this work, a coarse-grained (CG) model of carbon nanotube (CNT) reinforced polymer matrix composites is developed. A distinguishing feature of the CG model is the ability to capture interactions between polymer chains and nanotubes. The…
Carbon nanotube (CNT) fiber is formed by assembling millions of individual tubes. The assembly feature provides the fiber with rich interface structures and thus various ways of energy dissipation, as reflected by the non-zero loss tangent…