Related papers: Probing water structures in nanopores using tunnel…
Water desalination through nanopores has been shown to be a promising alternative to the currently water purification processes. In spite the results in this direction obtained by means of computational simulations were animating there are…
Theoretical treatments of tunneling in electronic devices are often based on one-dimensional (1D) approximations. Here we show that for many nanoscale devices, such as widely studied semiconductor gate-defined quantum dots, 1D…
We combine quantum-chemical calculations and molecular dynamics simulations to consider aqueous ion flow across non-axisymmetric nanopores in monolayer graphene and MoS$_2$. When the pore-containing membrane is subject to uniaxial tensile…
Work is devoted to physics of current transport in a wide class of the hetero-phase granulated mediums and similar systems with set of metal or semi-conductor granules, quantum dots or potential wells in which the exit from Coulomb blockade…
Media and membranes composed of micrometric-diameter pores are well known in academia and industry to be capable of efficacious nanofiltration of fluids once the pore inner surfaces are coated with nanostructures. Given the large mismatch…
We are in the process of building an experiment to study the tunneling of laser-cooled Rubidium atoms through an optical barrier. A particularly thorny set of questions arises when one considers the possibility of observing a tunneling…
A hydrophobic constriction site can act as an efficient barrier to ion and water permeation if its diameter is less than the diameter of an ion's first hydration shell. This hydrophobic gating mechanism is thought to operate in a number of…
Continuum simulations become an important tool to uncover the mysteries in nanofluidic experiments. However, fluid flow in simulation models is usually unconsidered. Here, systematical simulations are conducted to provide a quantitative…
We analyze thermodynamics of water samples confined in nanopores and prove that although the freezing temperature can be dramatically lower, the suppression of the ice nucleation leading to the freezing temperature depression is a truly…
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…
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…
We present a phase diagram for water confined to cylindrical silica nanopores in terms of pressure, temperature and pore radius. The confining cylindrical wall is hydrophilic and disordered, which has a destabilizing effect on ordered water…
We consider the theoretical description of a fluid adsorbed in a nanopore. Hysteresis and discontinuities in the isotherms in general hampers the determination of equilibrium thermodynamic properties, even in computer simulations. A…
We report the diffusion of water molecules confined in the pores of folded silica materials (FSM-12 with average pore diameter of $\sim$ 16 \AA), measured by means of quasielastic neutron scattering using the cold neutron chopper…
Nanoscale confinement of molecules in a fluid can result in enhanced viscosity, local fluidic order, or collective motion. Confinement also affects ion transport and/or the rate and equilibrium concentration in a chemical reaction, all of…
In living organisms, information is processed in interconnected symphonies of ionic currents spiking through protein ion channels. As a result of dynamically switching their conductive states, ion channels exhibit a variety of…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…
Transport of liquid mixtures through porous membranes is central to processes such as desalination, chemical separations and energy harvesting, with ultrathin membranes made from novel 2D nanomaterials showing exceptional promise. Here we…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Hydrated excess protons under hydrophobic confinement are a critical component of charge transport behavior and reactivity in nanoporous materials and biomolecular systems. Herein excess proton confinement effects are computationally…