相关论文: Surface Tension Prediction for Liquid Mixtures
In this paper we use molecular dynamics (MD) to answer a classical question: how does the surface tension on a liquid/gas interface appear? After defining surface tension from the first principles and performing several consistency checks,…
The response of Newtonian liquids to small perturbations is usually considered to be fully described by homogeneous transport coefficients like shear and dilatational viscosity. However, the presence of strong density gradients at the…
The Gibbs adsorption equation is the thermodynamic cornerstone for the description and understanding of the surface tension in a surfactant solution. It relates the decrease in surface tension to an increased surfactant adsorption. In the…
Surface tension and wetting are dominating physical effects in micro and nanoscale flows. We present an efficient and reliable model of surface tension and equilibrium contact angles in Smoothed Particle Hydrodynamics for free-surface…
A model for the formation of cavitation nuclei in liquids has recently been presented with basis in interfacial liquid tension at non-planar solid surfaces of concave form. In the present paper investigations of water-solid interfaces by…
We propose a new method for the problems of computing free energy and surface pressure for various statistical mechanics models on a lattice $\Z^d$. Our method is based on representing the free energy and surface pressure in terms of…
It is shown that when the nanobubble contact line is pinned to a penetrating tip the interface behaves like a Hookean spring with spring constant proportional to the nanobubble surface tension. Atomic force microscope (AFM) data for several…
An extended theoretical study of interface potentials in adsorbed colloid-polymer mixtures is performed. To describe the colloid-polymer mixture near a hard wall, a simple Cahn-Nakanishi-Fisher free-energy functional is used. The bulk phase…
We present a series of ab-initio calculations of spectroscopic properties of liquid water at ambient conditions. Our results show that all available theoretical and experimental evidence is consistent with the standard model of the liquid…
The thesis focuses on the prediction of solvation thermodynamics using integral equation theories. Our main goal is to improve the approach using a rational correction. We achieve it by extending recently introduced pressure correction, and…
In this paper, we study the boundary effect on the surface (or frame) tension of elastic membrane surface models. The frame tension generally depends only on the projected area of the boundary over which the surface spans. However, from a…
Four results associated with the diffuse-interface model (DIM) for contact lines are reported in this paper. First, a boundary condition is derived, which states that the fluid near a solid wall must have a certain density $\rho_{0}$…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
In binary mixtures, the lifetimes of surface bubbles can be five orders of magnitude longer than those in pure liquids because of slightly different compositions of the bulk and the surfaces, leading to a thickness-dependent surface tension…
Thermally excited capillary waves at fluid interfaces in binary liquid mixtures exhibit simultaneously both density and composition fluctuations. Based on a density functional theory for inhomogeneous binary liquid mixtures we derive an…
Interfaces involving coexisting phases in condensed matter are essential in various examples of soft matter phenomena such as wetting, nucleation, morphology, phase separation kinetics, membranes, phase coexistence in nanomaterials, etc.…
The thermodynamics and mechanics of the surface of a deformable body are studied here, following and refining the general approach of Gibbs. It is first shown that the 'local' thermodynamic variables of the state of the surface are only the…
We present the first calculations of the pressure tensor profile in the vicinity of the planar interface between isotropic liquid and nematic liquid crystal, using Onsager's density functional theory and computer simulation. When the liquid…
An accurate prediction of the surface potential at the air-water interface is critical to calculating ion hydration free energies and electrochemical half-cell potentials. Using Density Functional Theory (DFT), model interfacial…
New proposals for the equation of state of four- and five-dimensional hard-hypersphere mixtures in terms of the equation of state of the corresponding monocomponent hard-hypersphere fluid are introduced. Such proposals (which are…