Related papers: Multilayer approximation for a confined fluid in a…
We extend the transfer matrix method of one-dimensional hard core fluids placed between confining walls for that case where the particles can pass each other and at most two layers can form. We derive an eigenvalue equation for a…
Wetting and drying of a rigid substrate by a Lennard-Jones fluid in molecular dynamics simulations is reported. The size of the substrate particles, being smaller than the fluid particles in former simulations, is now taken to be equal to,…
Evaporation and condensation at a liquid/vapor interface are ubiquitous interphase mass and energy transfer phenomena that are still not well understood. We have carried out large scale molecular dynamics simulations of Lennard-Jones (LJ)…
We propose the generalization of the thin film equation (TFE) to arbitrarily many immiscible liquid layers. Then, we provide different pathways for deriving the hydrodynamic pressure within the individual layers, showing how to understand…
We present a recently developed one-dimensional dipole lattice model that accurately captures the key properties of water in narrow nanopores. For this model, we derive three equivalent representations of the Hamiltonian that together yield…
A systematic investigation on vapor-liquid equilibria (VLE) of dipolar and quadrupolar fluids is carried out by molecular simulation to develop a new Helmholtz energy contribution for equations of state (EOS). Twelve two-center…
The self-diffusion process of a hard sphere fluid confined by two parallel plates separated by a distance on the order of the particle diameter is studied. The starting point is a closed kinetic equation for the distribution function that…
We present Monte Carlo simulations of liquid-crystalline material confined to a nanoscopic slit-pore. The simulations are carried out under isothermal conditions in a specialized isostress ensemble in which N fluid molecules are exposed to…
In this two-part study we investigate the phase behaviour of a fluid spatially confined in a semi-infinite rectangular pore formed by three orthogonal walls and connected to a reservoir maintaining constant values of pressure and…
We study the wetting behaviour of a symmetrical binary fluid below the demixing temperature at a non-selective attractive wall. Although it demixes in the bulk, a sufficiently thin liquid film remains mixed. On approaching liquid/vapour…
We present a neutron scattering analysis of the density and the static structure factor of confined methanol at various temperatures. Confinement is performed in the cylindrical pores of MCM-41 silicates with pore diameters D=24 angstrom…
Ionic fluids under conductive confinement are central to technologies such as batteries, supercapacitors, and fuel cells. Their interfacial behavior governs energy storage and electrochemical processes. Despite their importance, the…
The van der Waals forces across a very thin liquid layer (nanofilm) in contact with a plane solid wall make the liquid nonhomogeneous. The dynamics of such flat liquid nanofilms is studied in isothermal case. The Navier-Stokes equations are…
We study an interface-capturing two-phase fluid model in which the interfacial tension is modelled as a volumetric stress. Since these stresses are obtainable from a Van der Waals-Cahn-Hilliard free energy, the model is, to a certain…
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…
We simulate a hard-sphere liquid in confined geometry where the separation of the two parallel, hard walls is smaller than two particle diameters. By systematically reducing the wall separation we analyze the behavior of structural and…
Fluids confined in nanopores exhibit properties different from the properties of the same fluids in bulk, among these properties are the isothermal compressibility or elastic modulus. The modulus of a fluid in nanopores can be extracted…
Nanoconfinement can drastically change the behavior of liquids, puzzling us with counterintuitive properties. Moreover, it is relevant in applications, including decontamination and crystallization control. It still lacks a systematic…
We present the results of a Molecular Dynamics computer simulation of a binary Lennard-Jones liquid confined in a narrow pore. The surface of the pore has an amorphous structure similar to that of the confined liquid. We find that the…
Fluids under nanoscale confinement differ -- and often dramatically -- from their bulk counterparts. A notorious feature of nanoconfined fluids is their inhomogeneous density profile along the confining dimension, which plays a key role in…