Related papers: Calculation of surface tension via area sampling
We present a calculation of the change of free energy of a solid surface upon bending of the solid. It is based on extracting the surface stress through a molecular dynamics simulation of a bent slab by using a generalized stress theorem…
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…
We have established the surface tension relaxation time in the liquid-solid interfaces of Lennard-Jones (LJ) liquids by means of direct measurements in molecular dynamics (MD) simulations. The main result is that the relaxation time is…
The planar surface tension of coexisting liquid and vapor phases of a fluid of Lennard-Jones atoms is studied as a function of the range of the potential using both Monte Carlo simulations and Density Functional Theory. The interaction…
Surface tension in drops has been investigated mainly from a thermodynamic standpoint, more rarely with kinetic methods. In the present work, this problem is studied in the framework of kinetic theory, starting from Sutherland's…
Test area deformations are used to analyse vapour-liquid interfaces of Lennard-Jones particles by molecular dynamics simulation. For planar vapour-liquid interfaces the change in free energy is captured by the average of the corresponding…
This study introduces a Riemann-based Smoothed Particle Hydrodynamics (SPH) framework for the stable and accurate simulation of surface tension in multiphase flows, with density and viscosity ratios as high as 1000 and 100, respectively.…
The Microcanonical Ensemble computer simulation method (MCE) is used to evaluate the perturbation terms $A_i$ of the Helmholtz free energy of a Square-Well (SW) fluid. The MCE method offers a very efficient and accurate procedure for the…
The surface tension coefficient is a key parameter in fluid mechanics. The conventional method to measure it is to determine the critical surface tension that causes the rupture of a liquid film. However, this method has a large error…
Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling…
A novel finite element framework is proposed for the numerical simulation of two phase flows with surface tension. The Level-Set (LS) method with piece-wise quadratic (P2) interpolation for the liquid-gas interface is used in order to reach…
Surface tension has a strong influence on the shape of fluid interfaces. We propose a method to calculate the corresponding forces efficiently. In contrast to several previous approaches, we discriminate to this end between surface and…
We study a three-dimensional system of self-propelled Brownian particles interacting via the Lennard-Jones potential. Using Brownian Dynamics simulations in an elongated simulation box, we investigate the steady states of vapour-liquid…
The problem of surface effects at a fluid/force field boundary is investigated. A classical simple fluid with a locally introduced field simulating a solid is considered. For the case of a hard-core field, rigid, exponential, realistic, and…
We develop a general methodology for the inclusion of variable surface tension into a Volume-of-Fluid based Navier-Stokes solver. This new numerical model provides a robust and accurate method for computing the surface gradients directly by…
We perform a quantitative assessment of different strategies to compute the contribution due to surface tension in incompressible two-phase flows using a conservative level set (CLS) method. More specifically, we compare classical…
Molecular modelling and simulation of the surface tension of fluids with force fields is discussed. 29 real fluids are studied, including nitrogen, oxygen, carbon dioxide, carbon monoxide, fluorine, chlorine, bromine, iodine, ethane,…
Integrated tempering sampling (ITS) method is an approach to enhance the sampling over a broad range of energies and temperatures in computer simulations. In this paper, a new version of integrated tempering sampling method is proposed. In…
The evolution of the liquid-vapour interface of a Lennard-Jones fluid is examined with molecular dynamics simulations using the intrinsic sampling method. Results suggest, in agreement with capillary wave theory, clear damping of the…
One of the long standing challenges in molecular simulation is the description of interfaces. On the molecular length scale, finite size effects significantly influence the properties of the interface such as its interfacial tension, which…