Related papers: Revisiting the wetting behavior of solid surfaces …
The adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidised Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and…
We develop a microscopic theory to analyze the phase behaviour and compute correlation functions of dense assemblies of soft repulsive particles both at finite temperature, as in colloidal materials, and at vanishing temperature, a…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…
The current work employed absolutely smooth surface and lattice structure surface to distinguish the relationship between intrinsic wettability of different combinations of liquid and solid particles and the microscopic interparticle…
The hydrodynamic phase field model is applied to the problem of film spreading on a solid surface. The disjoining potential, responsible for modification of the fluid properties near a three-phase contact line, is computed from the…
We present a model based on the lattice Boltzmann equation that is suitable for the simulation of dynamic wetting. The model is capable of exhibiting fundamental interfacial phenomena such as weak adsorption of fluid on the solid substrate…
A fluid constituted of hard spherocylinders is studied using a density functional theory for non-spherical hard particles, which can be written as a function of weighted densities. This is based on an extended deconvolution of the Mayer…
A density functional theory of two-dimensional freezing is presented for a soft interaction potential that scales as inverse cube of particle distance. This repulsive potential between parallel, induced dipoles is realized for paramagnetic…
We investigate the effective coupling between heat and fluid dynamics within a thin fluid layer in contact with a solid structure via a rough surface. Moreover, the opposing vertical surfaces of the thin layer are in relative motion. This…
We present a novel joint time-dependent density-functional theory for the description of solute-solvent systems in time-dependent external potentials. Starting with the exact quantum-mechanical action functional for both electrons and…
We present an accurate free-energy functional for liquid water written in terms of a set of effective potential fields in which fictitious noninteracting water molecules move. The functional contains an \emph{exact} expression of the…
We have calculated the pair correlation functions of a fluid interacting via the Gay-Berne(n-6) pair potentials using the \PY integral equation theory and have shown how these correlations depend on the value of n which measures the…
We investigate the equilibrium of a fluid in contact with a solid boundary through a density-functional theory. Depending on the conditions, the fluid can be in one phase, gas or liquid, or two phases, while the wall induces an external…
We present a simple density functional theory for the solid phases of systems of particles interacting via soft-core potentials. In particular, we apply the theory to particles interacting via repulsive point Yukawa and Gaussian pair…
We examine the nanoscale behavior of an equilibrium three-phase contact line in the presence of long-ranged intermolecular forces by employing a statistical mechanics of fluids approach, namely density functional theory (DFT) together with…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
Based on a microscopic density functional theory we calculate the internal structure of the three-phase contact line between liquid, vapor, and a confining wall as well as the morphology of liquid wetting films on a substrate exhibiting a…
We study the wetting of a thin elastic filament floating on a fluid surface by a droplet of another, immiscible fluid. This quasi-2D experimental system is the lower-dimensional counterpart of the wetting and wrapping of a droplet by an…