相关论文: Multiscale simulations of three-dimensional nanotu…
Molecular dynamics simulations are used to study the occupancy and flow of water through nanotubes comprised of hydrophobic and hydrophilic atoms, which are arranged on a honeycomb lattice to mimic functionalized carbon nanotubes (CNTs). We…
The finite-difference time-domain method was employed to simulate light propagation in tapered near-field fiber probes with small metal aperture. By conducting large-volume simulations, including tapered metal-cladding waveguide and…
Tensile tests at room temperature are performed using molecular dynamics on all configurations of single-walled carbon nanotubes up to 4 nm in diameter. Distributions of the Young's modulus, Poisson's ratio, ultimate tensile strength and…
We report on a model of polymer nanocomposites with fibrous fillers which explicitly considers the microscopic filler features and replicates the composites as random distributions of particles interconnected via electron tunneling. By…
This study presents a novel approach for predicting wall thickness changes in tubes during the nosing process. Specifically, we first provide a thorough analysis of nosing processes and the influencing parameters. We further set-up a Finite…
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…
Nanofluidic systems exhibit transport characteristics that have made technological marvels such as desalination, energy harvesting, and highly sensitive biomolecule sensing possible by virtue of their ability to influence small currents due…
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…
Wire-Cell is a 3D event reconstruction package for liquid argon time projection chambers. Through geometry, time, and drifted charge from multiple readout wire planes, 3D space points with associated charge are reconstructed prior to the…
A universal framework for modeling composites and fabrics of micro- and nanofibers, such as carbon nanotubes, carbon fibers and amyloid fibrils, is presented. Within this framework, fibers are represented with chains of rigid bodies, linked…
Titanium surface treated with titanium oxide nanotubes was used in many studies to quantify the effect of surface topography on cell fate. However, the predicted optimal diameter of nanotubes considerably differs among studies. We propose a…
Performance improvements are expected from integration of photonic devices into information processing systems, and in particular, all-optical memories provide a key functionality. Scaling down the size of memory elements is desirable for…
Although the two-dimensional model of random networks of metallic nanowires or carbon nanotubes is widely used, it significantly overestimates the number of contacts between elements compared to quasi-three-dimensional models. This, within…
First-principles simulations were performed to investigate reaction of carbon nanotubes with adsorbed metal atoms. Mechanical modification of their structures enhances chemical reactivity of carbon nanotubes. Adsorption of a tungsten,…
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…
We show that a one-dimensional topological superconductor can be realized in carbon nanotubes, using a relatively small magnetic field. Our analysis relies on the intrinsic curvature-enhanced spin-orbit coupling of the nanotubes, as well as…
Due to recent advances, the numerical analysis of submarine three-core armored cables can nowadays be developed through the finite element method (FEM) in a small slice of the cable. This strongly reduces the computational burden and…
Fully atomistic molecular dynamics simulations were carried out to investigate how a liquid-like water droplet behaves when into contact with a nanopore formed by carbon nanotube arrays. We have considered different tube arrays, varying the…
Modelling heat transfer of carbon nanotubes is important for the thermal management of nanotube-based composites and nanoelectronic device. By using a finite element method for three-dimensional anisotropic heat transfer, we have simulated…
The present research aims to provide a practical numerical tool for the mechanical analysis of nanoscale trusses with similar accuracy to molecular dynamics (MD). As a first step, MD simulations of uniaxial tensile and compression tests of…