Related papers: Equilibrium structures of water molecules confined…
Water nanoconfinement is known to occur inside material void spaces, such as 2D confinement between surfaces, 1D confinement inside nanotubes, and variable-dimension confinement inside nanoporous materials. In the present work we…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology,…
In recent experiments, unprecedentedly large values for the conductivity of electrolytes through carbon nanotubes (CNTs) have been measured, possibly owing to flow slip and a high pore surface charge density whose origin is still unknown.…
The present paper investigates the cross-sectional morphology of Multiwalled Carbon Nanotubes (MWNTs) restrained radially and circumferentially by an infinite surrounding elastic medium, subjected to uniform external hydrostatic pressure.…
Water freezing is ubiquitous on Earth, affecting many areas from biology to climate science and aviation technology. Probing the atomic structure in the homogeneous ice nucleation process from scratch is of great value but still…
Carbon Nanotubes (CNTs) of sufficiently large diameter and a few layers self-collapse into flat ribbons at atmospheric pressure, forming bundles of stacked CNTs that maximize packing and thus CNT interaction. Their improved stress transfer…
A line of hard spheres confined by a transverse harmonic potential, with hard walls at its ends, exhibits a variety of buckled structures as it is compressed longitudinally. Here we show that these may be conveniently observed in a rotating…
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…
Recent advances in the four-dimensional ultrafast transmission electron microscope (4D-UTEM) with combined spatial and temporal resolutions have made it possible to directly visualize structural dynamics of materials at the atomic level.…
A Molecular Dynamics simulation of the microscopic structure of water confined in a silica pore is presented. A single cavity in the silica glass has been modeled as to reproduce the main features of the pores of real Vycor glass. A layer…
This work discusses optical singularities and electrical conductivity behavior in a thin electrooptical cell filled with composites including multi-walled carbon nanotubes (MWCNTs) and nematic liquid crystal (LC). The MWCNTs with high…
Because of their natural one-dimensional (1D) structure combined with intricate chiral variations, carbon nanotubes (CNTs) exhibit various exceptional physical properties, such as ultrahigh electrical and thermal conductivity, exceptional…
Vapor pressure grows rapidly above the boiling temperature, and past the critical point liquid droplets disintegrate. Our atomistic simulations show that this sequence of events is reversed inside carbon nanotubes (CNT). Droplets…
Water under nanoconfinement at ambient conditions has exhibited low-dimensional ice formation and liquid-solid phase transitions, but with structural and dynamical signatures which map onto known regions of waters phase diagram. Using THz…
We use classical molecular dynamics simulations to study the collapse of single (SWNT) and double-walled (DWNT) carbon nanotube bundles under hydrostatic pressure. The collapse pressure (pc) varies as 1/R^3, where R is the SWNT radius or…
We present the molecular dynamics study of benzene molecules confined into the single wall carbon nanotube. The local structure and orientational ordering of benzene molecules are investigated. It is found that the molecules mostly group in…
In the present work we discuss based on extensive fully atomistic molecular dynamics simulations the dynamics of Neon atoms oscillating inside (5,5)single-walled carbon nanotubes (CNTs) and boron-nitride (BNNT) ones. Our results show that…
We have employed molecular dynamics simulations based on the TIP4P/2005 water model to investigate the local structural, dynamical, and dielectric properties of the two recently reported body-centered-cubic and face-centered-cubic plastic…
Macroscopic fibers of carbon nanotubes (CNT) have emerged as an ideal architecture to exploit the exceptional properties of CNT building blocks in applications ranging from energy storage to reinforcement in structural composites.…
We present a multispectroscopic structural study of various nanotube samples with different tube diameters. We determine for each sample the mean bundle and tube diameter as well as the tube diameter distribution. The possibility to work on…