Related papers: Calculation of surface tension via area sampling
We study the Kern-Frenkel model for patchy colloids using Barker-Henderson second-order thermodynamic perturbation theory. The model describes a fluid where hard sphere particles are decorated with one patch, so that they interact via a…
Simulations of wetting phenomena by a meshfree particle method are presented. The incompressible Navier-Stokes equations are used to model the two-phase flow. The continuous surface force model is used to incorporate the surface tension…
The calculation of the interfacial free energy between two thermodynamic phases is crucial across various fields, including materials science, chemistry, and condensed matter physics. In this study, we apply an existing thermodynamic…
This extended article presents a thermomechanical approach for calculating the stress tensor from the thermodynamic potential of inhomogeneous fluids and some applications to ionic fluids. The technique, based on the invariance of the…
We propose a multiscale computational method for thin-layer flows of complex fluids, termed the synchronized molecular dynamics (SMD) method, which directly couples local molecular dynamics (MD) simulations with a macroscopic lubrication…
A phase-field model is used to capture the surfactant-driven formation of fracture patterns in particulate monolayers. The model is intended for the regime of closely-packed systems in which the mechanical response of the monolayer can be…
Theoretical studies of nearly spherical vesicles and microemulsion droplets, that present typical examples for thermally-excited systems that are subject to constraints, are reviewed. We consider the shape fluctuations of such systems…
A novel phase-flip model is proposed for thermodynamically consistent and computationally efficient description of spallation and cavitation in pure liquids within the framework of ideal hydrodynamics. Aiming at ultra-fast dynamic loads,…
It is demonstrated that the description of surface-diffusion controlled dynamics via the phase-field method is less trivial than it appears at first sight. A seemingly straightforward approach previously used in the literature is shown to…
This study developed a simple method to measure liquid surface tension based on curve fitting technique. In this study, the explicit lying droplet profile function in terms of surface tension was derived by solving 2-D Young-Laplace…
We consider the nonlocal multiscale model for surface tension \citep{Tartakovsky2018} as an alternative to the (macroscale) Young-Laplace law. The nonlocal model is obtained in the form of an integral of a molecular-force-like function with…
Strichartz-type estimates for one-dimensional surface water-waves under surface tension are studied, based on the formulation of the problem as a nonlinear dispersive equation. We establish a family of dispersion estimates on time scales…
We investigate the free convection processes in the vicinity of a spherical 1 kg mass standard by two- and three-dimensional direct numerical simulations using a spectral element method. Our focus is on the determination and suppression of…
Accurate simulation of deformation processes at the atomic scale is critical for predicting the mechanical response of materials and particularly the calculation of directional flow stresses. This work presents a method for applying…
A new simulated tempering method, which is referred to as simulated tempering umbrella sampling, for calculating the free energy of chemical reactions is proposed. First principles molecular dynamics simulations with this simulated…
We adapt and extend a formulation for soluble surfactant transport in multiphase flows recently presented by Muradoglu & Tryggvason (JCP 274 (2014) 737-757) to the context of the Level Contour Reconstruction Method (Shin et al. IJNMF 60…
A thermodynamically consistent phase-field model is introduced for simulating multicellular deformation, and aggregation under flow conditions. In particular, a Lennard-Jones type potential is proposed under the phase-field framework for…
An energy-biased method to evaluate ensemble averages requiring test-particle insertion is presented. The method is based on biasing the sampling within the subdomains of the test-particle configurational space with energies smaller than a…
Parametric scaling representations are obtained and studied for the asymptotic behavior of interfacial tensions in the \textit{full} neighborhood of a fluid (or Ising-type) critical endpoint, i.e., as a function \textit{both} of temperature…
Effect of surface tension reduction on wind-wave growth is investigated using direct numerical simulation (DNS) of air-water two-phase turbulent flow. The incompressible Navier-Stokes equations for air and water sides are solved using an…