相关论文: Water diffusion in rough carbon nanotubes

We report a study of the rotational dynamics in double-walled nanotubes using molecular dynamics simulations and a simple analytical model reproducing very well the observations. We show that the dynamic friction is linear in the angular…

Narrow carbon nanotubes (CNTs) desalinate water, mimicking water channels of biological membranes, yet the physics behind selectivity, especially, the effect of the membrane embedding CNTs on water and ion transfer, is still unclear. Here,…

The orientation of water molecules is the key factor for the fast transport of water in small nanotubes. It has been accepted that the bidirectional water burst in short nanotubes can be transformed into unidirectional transport when the…

Water behaves very differently at surfaces and under extreme confinement, but the boundary between these two regimes has remained unclear. Despite evidence that interfacial effects persist under sub-nanometre confinement, the…

Thermodynamic properties of fluids confined in nanopores differ from those observed in the bulk. To investigate the effect of nanoconfinement on water compressibility, we performed water sorption experiments on two nanoporous glass samples…

Investigating the fate of dissolved carbon dioxide under extreme conditions is critical to understanding the deep carbon cycle in the Earth, a process that ultimately influences global climate change. We used first-principles molecular…

Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…

We use molecular dynamics computer simulations and nuclear magnetic resonance experiments to investigate the dynamics of water at interfaces of molecular roughness and low mobility. We find that, when approaching such interfaces, the…

We apply specular and off-specular neutron reflection at the hydrophobic silicon/water interface to check for evidence of nanoscopic air bubbles whose presence is claimed after an ad hoc procedure of solvent exchange. Nanobubbles and/or a…

Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…

A series of 20 ps ab initio molecular dynamic simulations of water at ambient density and temperatures ranging from 300 to 450K are presented. Both Car-Parrinello (CP) and Born-Oppenheimer (BO) molecular dynamics techniques are compared for…

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…

The structure of liquid water in the proximity of an interface can deviate significantly from that of bulk water, with surface-induced structural perturbations typically converging to bulk values at about ~1 nm from the interface. While…

We investigate the process by which a water molecule diffuses on the surface of an Al(111) electrode under constant bias voltage by first-principles density functional theory. To understand the diffusion path of the water on the Al(111), we…

We perform molecular dynamic simulations of liquid nanoparticles deposited on a disordered substrate. The motion of the nanoparticle is characterised by a 'stick and roll' diffusive process. Long simulation times ($\simeq \mu s$), analysis…

We perform molecular dynamics simulations to understand the translational and rotational diffusion of Janus nanoparticles at the interface between two immiscible fluids. Considering spherical particles with different affinity to fluid…

The dynamics of water molecules plays a vital role in understanding water. We combined computer simulation and deep learning to study the dynamics of H-bonds between water molecules. Based on ab initio molecular dynamics simulations and a…

Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…

Nanometer-sized columns of condensed water molecules are created by an atomic-resolution force microscope operated in ambient conditions. Unusual stepwise decrease of the force gradient associated with the thin water bridge in the…

Interfacial friction plays a crucial role in the mechanical properties of carbon nanotube based fibers, composites, and devices. Here we use molecular dynamics simulation to investigate the pressure effect on the friction within carbon…