Related papers: Computing the Tolman length for solid-liquid inter…
The Ginzburg-Landau free energy functional for hard-spheres is constructed using the Fundamental Measure Theory approach to Density Functional Theory as a starting point. The functional is used to study the liquid-fcc solid planer interface…
Two main approaches in particle-based simulations for modeling a charged surface are using explicit, discrete charges and continuum, uniform charges. It is well-known that these two approaches could lead to substantially distinct ionic…
The electrified solid-liquid interface plays an essential role in many renewable energy-related applications, including hydrogen production and utilization. Limitations in computational modelling of the electrified solid-liquid interface…
We propose an approach for computing the Gibbs free energy difference between phases of a material. The method is based on the determination of the average force acting on interfaces that separate the two phases of interest. This force,…
The interaction between turbulence and surface tension is studied numerically using the one-dimensional-turbulence (ODT) model. ODT is a stochastic model simulating turbulent flow evolution along a notional one-dimensional line of sight by…
Using the integral transformation, the field-theoretical Hamiltonian of the statistical field theory of fluids is obtained, along with the microscopic expressions for the coefficients of the Hamiltonian. Applying this approach to the…
We report the observation of a premelting transition at chemically sharp solid-liquid interfaces using molecular-dynamics simulations. The transition is observed in the solid-Al/liquid-Pb system and involves the formation of a liquid…
The capillary forces exerted by liquid drops and bubbles on a soft solid are directly measured using molecular dynamics simulations. The force on the solid by the liquid near the contact line is not oriented along the liquid vapor interface…
Interfacial flows close to a moving contact line are inherently multi-scale. The shape of the interface and the flow at meso- and macroscopic scales inherit an apparent interface slope and a regularization length, both called after Voinov,…
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating…
This work focuses on the interfacial dynamics with interfacial mass flux in the presence of acceleration and surface tension. We employ the general matrix method to find the fundamental solutions for the linearized boundary value problem…
Solid-On-Solid (SOS) computer simulations are employed to investigate the sublimation of surfaces. We distinguish three sublimation regimes: layer-by-layer sublimation, free step flow and hindered step flow. The sublimation regime is…
The finite solid-liquid interface width in phase field models results in non-equilibrium effects, including solute trapping. Prior phase field modeling has shown that this extra degree of freedom, when compared to sharp-interface models,…
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,…
In this paper we analyze the curvature corrections to the surface tension in the context of the Shan-Chen (SC) multi-component Lattice Boltzmann method (LBM). We demonstrate that the same techniques recently applied in the context of the…
We compute properties of the interface of the 3-dimensional Ising model for a wide range of temperatures and for interface extensions up to 64 by 64. The interface tension sigma is obtained by integrating the surface energy density over the…
Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…
Through the decomposition of the pressure into the kinetic and the intermolecular contributions, we show that the pressure anisotropy in the fluid interface, which is the source of the interfacial tension, comes solely from the latter…
The free surface lattice Boltzmann method (FSLBM) is a combination of the hydrodynamic lattice Boltzmann method (LBM) with a volume of fluid (VOF) interface apturing technique for the simulation of incompressible free surface flows.…
We investigate the solvation of a hard spherical cavity, of radius $R$, immersed in a fluid for which the interparticle forces are short ranged. For thermodynamic states lying close to the liquid binodal, where the chemical potential…