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Water plays a key role in biological membrane transport. In ion channels and water-conducting pores (aquaporins), one dimensional confinement in conjunction with strong surface effects changes the physical behavior of water. In molecular…
In this study, using nonequilibrium molecular dynamics simulation, the water flow in carbon nanocones is studied using the TIP4P/2005 rigid water model. The results demonstrate a nonuniform dependence of the flow on the cone apex angle and…
A simple model for the friction experienced by the one dimensional water chains that flow through subnanometer diameter carbon nanotubes is studied. The model is based on a lowest order perturbation theory treatment of the friction…
We use computer simulations to study the kinetics and mechanism of proton passage through a narrow-pore carbon-nanotube membrane separating reservoirs of liquid water. Free energy and rate constant calculations show that protons move across…
Channeling of particle beam in straight and bent single-wall nanotubes has been studied in computer simulations. We have found that the nanotubes should be sufficiently narrow in order to steer efficiently the particle beams, with preferred…
We study the effect of volumetric constraints on the structure and electronic transport properties of distilled water in a nanopore with embedded electrodes. Combining classical molecular dynamics simulations with quantum scattering theory,…
We find that electrons in single-wall carbon nanotubes may propagate substantial distances (tens of nanometers) under the metal contacts. We perform four-probe transport measurements of the nanotube conductance and observe significant…
ODNP (Overhauser Dynamic Nuclear Polarization) detects an experimental measurable associated directly with translational motion of water at the nanoscale, a quantity that few other methods can detect. This study offers a unique insight into…
In this work, by means of molecular dynamics simulations, we consider mass transport of a water cluster inside a single-walled carbon nanotube (SWNT) with the diameter of about 1.4 nm. The influence of the non-equilibrium thermal…
Flow-driven rotary motors drive functional processes in human society such as windmills and water wheels. Although examples of such rotary motors also feature prominently in cell biology, their synthetic construction at the nanoscale has…
Interfacial polar molecules feature a strongly anisotropic response to applied electric field, favoring dipole orientations parallel to the interface. In water, in particular, this effect combines with generic orientational preferences…
Experiments and computer simulations demonstrate that water spontaneously fills the hydrophobic cavity of a carbon nanotube. To gain a quantitative thermody- namic understanding of this phenomenon, we use the recently developed Two Phase…
Water molecules confined between biological membranes exhibit a distinctive non-Gaussian displacement distribution, far different from bulk water. Here, we introduce a new transport equation for water molecules in the intermembrane space,…
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…
The remaining dynamical degrees of freedom of molecular fluids confined into capillaries of nano to sub-nanometer diameter are of fundamental relevance for future developments in the field of nanofluidics. These properties cannot be simply…
The need for organisms to regulate their volume and osmolarity when surrounded by freshwater is a basic physical challenge for many bacteria, protists and algae. Taking inspiration from the contractile vacuole complex found in many…
Molecular Dynamics simulations of water molecules in nanometre sized cylindrical channels connecting two reservoirs show that the permeation of water is very sensitive to the channel radius and to electric polarization of the embedding…
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…
It is well known that water inside hydrophobic nano-channels diffuses faster than bulk water. Recent theoretical studies have shown that this enhancement depends on the size of the hydrophobic nanochannels. However, experimental evidence of…
Graphene-based laminates, with ultralong and tortuous nanocapillaries formed by simply stacking graphene flakes together, have great promises in filtration and separation. However, the information on liquid water trans-membrane permeation…