相关论文: Water transport through functionalized nanotubes w…

Equilibrium molecular dynamics simulations are used to investigate the effect of phase transitions on the transport properties of highly-confined water between parallel graphene sheets. An abrupt reduction by several orders of magnitude in…

This work revisits capillary filling dynamics in the regime of nanometric to subnanometric channels. Using molecular dynamics simulations of water in carbon nanotubes, we show that for tube radii below one nanometer, both the filling…

The effects of water wetting conditions on the transport properties of molecular nano-junctions are investigated theoretically by using a combination of classical molecular dynamics and first principles electronic transport calculations.…

Molecular dynamics simulations are used to study the behavior of closely-fitting spherical and ellipsoidal particles moving through a fluid-filled cylinder at nanometer scales. The particle, the cylinder wall and the fluid solvent are all…

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…

Many experiments have shown large flow enhancement ratios (up to 10^5) in carbon nanotubes (CNT) with diameters larger than 5nm. However, molecular dynamics simulations have never replicated these results maintaining a…

It has been recently shown that nanobubbles exhibit a remarkable and unexpected stability. The lifetime of nanobubbles, formed either within liquids or on hydrophobic surfaces, can exceed by more than 10 orders of magnitude the theoretical…

We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…

The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…

The first order phase transition of a water cluster confined in a dynamic single-walled carbon nanotube is investigated using a classical molecular dynamics (MD) method. The formation of ice-nanotube is monitored through the structure…

This study employs molecular dynamics simulations to examine the physisorption behavior of hydrocarbon molecules on a covalent graphene-nanotube hybrid nanostructure. The results indicate that the adsorbed molecules undergo self-diffusion…

Recent studies have shown the possibility of water transport across carbon nanotubes, even in the case of nanotubes with small diameter (0.822 nm). In this case, water shows subcontinuum transport following an ordered 1D structure…

We use a coarse-grained molecular dynamics simulation to investigate the interaction between neutral or charged nanoparticles (NPs) and a vesicle consisting of neutral and negatively charged lipids. We focus on the interaction strengths of…

Fluid and ionic transport at nanoscale recently highlighted a wealth of exotic behaviours. However, the artificial nanofluidic devices are still far from the advanced functionalities existing in biological systems, such as electrically and…

This study focuses on trying to understand the flow of argon inside carbon nanotubes. The methodology of molecular dynamics and its implementation as a tool to effectively model fluid flows inside nanocomponents is established, followed by…

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…

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…

The development of high-performance biomedical implants requires a deep understanding of the molecular interactions between water molecules and titanium (Ti) surfaces. In this study, fully atomistic molecular dynamics simulations were used…

Understanding intrusion and extrusion in nanoporous materials is a challenging multiscale problem of utmost importance for applications ranging from energy storage and dissipation to water desalination and hydrophobic gating in ion…

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…