相关论文: Water diffusion in rough carbon nanotubes

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,…

Cavitation, the formation of vapor bubbles in metastable liquids, is highly sensitive to nanoscale surface defects. Using molecular dynamics simulations and classical nucleation theory, we show that pure water confined within defect-free…

Water, when confined at the nanoscale acquires extraordinary transport properties. And yet there is no direct experimental evidence of these properties at nanoscale resolution. Here, by using 2D NMR diffusion-relaxation (D-T2) and…

Deformations of single-wall carbon nanotubes are investigated within the tight-binding model with deformation-dependent hopping energies. We show that the nanotubes tend to twist and shrink spontaneously at zero temperature. The explicit…

Adsorption of water vapor in nanoporous carbons is rather complex due to an interplay between the pore structure and surface chemistry of these materials. Deciphering the mechanism of adsorption requires the knowledge of the spatial…

Porous materials are widely used for applications in gas storage and separation. The diffusive properties of a variety of gases in porous media can be modeled using molecular dynamics simulations that can be computationally demanding…

A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…

Water and water-mediated interactions determine thermodynamic and kinetics of protein folding, protein aggregation and self-assembly in confined spaces. To obtain insights into the role of water in the context of folding problems, we…

We investigate through non-equilibrium molecular dynamic simulations the flow of core-softened fluids inside nanotubes. Our results reveal a anomalous increase of the overall mass flux for nanotubes with sufficiently smaller radii. This is…

The diffusion of atoms and radicals on interstellar dust grains is a fundamental ingredient for predicting accurate molecular abundances in astronomical environments. Quantitative values of diffusivity and diffusion barriers usually rely…

Experiments of water wicking in 1D silicon-dioxide nanochannels of heights 59 nm, 87 nm, 124 nm and 1015 nm are used to estimate the disjoining pressure of water which was found to be as high as ~1.5 MPa while exponentially decreasing with…

In order to detect the effect of the surface charge discreteness on the properties at the solid-liquid interface, molecular dynamics simulation model taking consideration of the vibration of wall atoms was used to investigate the ion and…

Heat transfer at the liquid/solid interface, especially at the nanoscale, has enormous importance in nanofluids. This study investigates liquid/solid interfacial thermal resistance and structure of the formed molecular nanolayer around a…

We review our recent modelling work of carbon nanotubes as potential candidates for heat dissipation in microelectronics cooling. In the first part, we analyze the impact of nanotube defects on their thermal transport properties. In the…

We present a detailed electron diffraction study of individual single-walled carbon nanotubes. A novel sample preparation procedure provides well-separated, long and straight individual single-shell nanotubes. Diffraction experiments are…

Water-flow in carbon nanotubes (CNT's) starkly contradicts classical fluid mechanics, with permeabilities that can exceed no-slip Haagen-Poiseuille predictions by two to five orders of magnitude. Semi-classical molecular dynamics accounts…

We study, by Monte Carlo simulations, a coarse-grained model of a water monolayer between hydrophobic walls at partial hydration, with a wall-to-wall distance of about 0.5 nm. We analyze how the diffusion constant parallel to the walls,…

We calculate the conductance variation of several metallic carbon nanotubes as their end is being dipped into a liquid metal electrode, where experiments have shown an achievable conductance close to 1 quantum of conductance. The calculated…

Bubble nucleation in liquid confined in nanochannel is studied using molecular dynamics simulations and compared against nucleation in the liquid over smooth (i.e. without confinement). Nucleation is achieved by heating part of a surface to…

We study by computer simulations the coupled rotational and translational dynamics of three important linear diatomic molecules, namely, carbon monoxide (CO), nitric oxide (NO) and cyanide ion (CN-) in water. Translational diffusion of…