Related papers: Diffusion Enhancement in Core-softened fluid confi…
Measurements of the surface diffusivity of colloidal spheres translating along a vapor/liquid inter- face show an unexpected decrease in diffusivity, or increase in surface drag (from the Stokes-Einstein relation) when the particles situate…
In this study, using non-equilibrium molecular dynamics simulation, the flow of water in deformed carbon nanotubes is studied for two water models TIP4P/2005 and SPC/FH. The results demonstrated a non-uniform dependence of the flow on the…
Density profiles are the most common measure of inhomogeneous structure in confined fluids, but their connection to transport coefficients is poorly understood. We explore via simulation how tuning particle-wall interactions to flatten or…
Liquids under confinement differ in behavior from their bulk counterparts and can acquire properties that are specific to the confined phase and linked to the nature and structure of the host matrix. While confined liquid water is not a new…
Nucleation in small volumes of water has garnered renewed interest due to the relevance of pore condensation and freezing under conditions of low partial pressures of water, such as in the upper troposphere. Molecular simulations can in…
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…
The present article presents a molecular dynamics study of several anomalies of core-softened systems. It is well known that many core-softened liquids demonstrate diffusion anomaly. Usual intuition relates the diffusion coefficient to…
In this work we used a generalized Frenkel-Kontorova model to study the mobility of water molecules inside carbon nanotubes with small radius at low temperatures. Our simulations show that the mobility of the confined water decreases…
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…
Liquid water can become metastable with respect to its vapor in hydrophobic confinement. The resulting dewetting transitions are often impeded by large kinetic barriers. According to macroscopic theory, such barriers arise from the free…
Experimental work has shown that non-equilibrium concentration fluctuations arise during free diffusion in fluids and theoretical analysis has been carried on. The results show that, in usual three-dimensional fluids, the phenomenon is…
In this work, a two dimensional system of polymer grafted nanoparticles is analyzed using large-scale Langevin Dymanics simulations. Effective core-softened potentials were obtained for two cases: one where the polymers are free to rotate…
Hypothesis:Diffusion in confinement is an important fundamental problem with significant implications for applications of supported liquid phases. However, resolving the spatially dependent diffusion coefficient, parallel and perpendicular…
Deep Inelastic Neutron Scattering provides a means of directly and accurately measuring the momentum distribution of protons in water, which is determined primarily by the protons ground state wavefunction. We find that in water confined on…
Diffusion of ions due to temperature gradients (known as thermal diffusion) in charged nanochannels is of interest in several engineering fields, including energy recovery and environmental protection. This paper presents a fundamental…
Water's ability to self-dissociate into H$_3$O$^+$ and OH$^-$ ions is central to acid-base chemistry and bioenergetics. Recent experimental advances have enabled the confinement of water down to the nanometre scale, even to the…
When fluids are confined in nanopores, many of their properties deviate from bulk. These include bulk modulus, or compressibility, which determines the mechanical properties of fluid-saturated porous solids. Such properties are of…
Large-scale molecular dynamics simulations are used to simulate a layer of nanoparticles diffusing on the surface of a liquid. Both a low viscosity liquid, represented by Lennard-Jones monomers, and a high viscosity liquid, represented by…
Diffusion is a prominent source of noise affecting nuclear magnetic resonance at the nanometer scale (nano-NMR), preventing high resolution studies of unpolarized liquid samples. Actively managing diffusion noise through, for example,…
Bubble nucleation in liquid confined in nanochannel is studied using molecular dynamics simulations and compared against nucleation in the liquid over smooth (i.e. without confinement). Nucleation is achieved by heating part of a surface to…