Related papers: Calculation of surface tension via area sampling
We report calculations of the surface tension of the water-air interface using ab initio molecular dynamics (AIMD) simulations. We investigate the simulation cell size dependence of the surface tension of water from force field molecular…
Even though the study of interfacial phenomena dates back to Laplace and was formalised by Gibbs, it appears that some concepts and relations among them are still causing some confusion and debates in the literature, particularly for…
We extend our previous study of surface tension of ionic solutions and apply it to the case of acids (and salts) with strong ion-surface interactions. These ion-surface interactions yield a non-linear boundary condition with an effective…
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach -- based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a…
We have given theoretical expressions for the forces exerted on a quasi-2D flat and smooth solid plate immersed into a liquid pool of a simple liquid. All forces given by the theory, the local forces on the top, the contact line and the…
A Monte Carlo (MC) study is performed to evaluate the surface tension $\gamma $ of spherical membranes that may be regarded as the models of the lipid layers. We use the canonical surface model defined on the self-avoiding triangulated…
Stress tensors are derived for the multiparticle collision dynamics algorithm, a particle-based mesoscale simulation method for fluctuating fluids, resembling those of atomistic or molecular systems. Systems with periodic boundary…
We study the surface tension of electrolyte solutions at the air/water and oil/water interfaces. Employing field-theoretical methods and considering short-range interactions of anions with the surface, we expand the Helmholtz free energy to…
We show that the surface tension of fluid near the critical point may be correctly described by taking into consideration the microscopic structure of the system using a {\phi}4 field theory. We revise the theory of the surface tension near…
By means of extensive equilibrium molecular dynamics simulations we have investigated, the behavior of the interfacial tension $\gamma$ of two immiscible symmetrical Lennard-Jones fluids. This quantity is studied as function of reduced…
The problem of surface effects at a fluid boundary created by the force field of finite value is investigated. A classical simple fluid with a locally introduced field imitating a permeable solid is considered. The cases of micro- and…
Accurate estimation of surface wettability for various degrees of hydrophobicity becomes increasingly important in the molecular design of membrane. In this paper, we develop simple yet physically realistic model for estimating contact…
Pseudo-potential lattice Boltzmann models have been widely applied in many multiphase simulations. However, most of these models still suffer from some drawbacks such as spurious velocities and untunable surface tension. In this paper, we…
We introduce a novel method for calculating the size of the critical nucleus and the value of the surface tension in systems with first order phase transition. The method is based on classical nucleation theory, and it consists in studying…
We analyze the surface energy and boundary layers for a chain of atoms at low temperature for an interaction potential of Lennard-Jones type. The pressure (stress) is assumed small but positive and bounded away from zero, while the…
Condensation and boiling are phase transitions highly relevant to industry, geology or atmospheric science. These phase transitions are initiated by the nucleation of a drop in a supersaturated vapor and of a bubble in an overstretched…
Umbrella sampling is an efficient method for the calculation of free energy changes of a system along well-defined reaction coordinates. However, when multiple parallel channels along the reaction coordinate or hidden barriers in directions…
The equation of state and, more generally, the thermodynamics of the Lennard-Jones fluid have long served as a benchmark problem in the statistical theory of fluids. Among available theoretical approaches, first-order perturbation theory…
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…
Smoothed particle hydrodynamics (SPH) has been extensively studied in computer graphics to animate fluids with versatile effects. However, SPH still suffers from two numerical difficulties: the particle deficiency problem, which will…