Related papers: Parameterizing the surface free energy and excess …
Hard spheres are a central and important model reference system for both homogeneous and inhomogeneous fluid systems. In this paper we present new high-precision molecular-dynamics computer simulations for a hard sphere fluid at a planar…
Using molecular-dynamics simulation, we have calculated the interfacial free energy, \gamma, between a hard-sphere fluid and hard spherical and cylindrical colloidal particles, as functions of the particle radius R and the fluid packing…
Using a novel thermodynamic integration scheme, we compute the excess free energy, $\gamma$, of a glass-forming, binary Lennard-Jones liquid in contact with a frozen amorphous wall, formed by particles frozen into a similar structure as the…
We perform a study of the interfacial properties of a model suspension of hard sphere colloids with diameter $\sigma_c$ and non-adsorbing ideal polymer coils with diameter $\sigma_p$. For the mixture in contact with a planar hard wall, we…
We use analytical calculations and event-driven molecular dynamics simulations to study a small number of hard sphere particles in a spherical cavity. The cavity is taken also as the thermal bath so that the system thermalizes by collisions…
We present a direct calculation by molecular-dynamics computer simulation of the crystal/melt interfacial free energy, $\gamma$, for a system of hard spheres of diameter $\sigma$. The calculation is performed by thermodynamic integration…
A discrete-to-continuum analysis for free-boundary problems related to crystalline films deposited on substrates is performed by $\Gamma$-convergence. The discrete model here introduced is characterized by an energy with two contributions,…
We simulate a hard-sphere liquid in confined geometry where the separation of the two parallel, hard walls is smaller than two particle diameters. By systematically reducing the wall separation we analyze the behavior of structural and…
The solid-liquid interface free energy \gamma sl is a key parameter controlling nucleation and growth during solidification and other phenomena. There are intrinsic difficulties in obtaining accurate experimental values, and the previous…
We study the behavior of very thin liquid films wetting homogeneous planar and spherical substrates. In order to describe a simple fluid at very small scales, we employ a classical density functional theory (DFT). Here, we model a fluid…
Atmosphere-breathing electric propulsion systems harness atmospheric particles as propellant, enabling efficient operation across diverse environmental conditions. To accurately simulate the captured gas flow through the modules,…
Adsorption of surfactants to fluid interfaces occurs in daily-life and technological contexts like dish washing and oil spill remediation. The surfactant surface coverage $\Gamma$ governs interface characteristics like tension $\gamma$,…
This paper presents a modified grand canonical ensemble which provides a new simple and efficient scheme to study few-body fluid-like inhomogeneous systems under confinement. The new formalism is implemented to investigate the exact…
We construct a generic coarse-grained dynamics of a thin inflexible planar layer of polar-ordered suspension of active particles, that is frictionally coupled to an embedding isotropic passive fluid medium with a friction coefficient…
We have studied the effect of small amounts of added liquid on the dynamic behavior of a granular system consisting of spherical glass beads. The critical acceleration $\Gamma$ for fluidization is found to increase strongly when liquid is…
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…
Adsorption at a 1-dimensional planar substrate equipped with a localized chemical inhomogeneity is studied within the framework of a continuum interfacial model from the point of view of interfacial morphology and correlation function…
We derive exact expressions for so-called ``void'' bounds on the trapping constant $\gamma$ and fluid permeability $k$ for coated-spheres and coated-cylinders models of porous media. We find that in some cases the bounds are optimal, i.e.,…
The hard sphere crystal-liquid interfacial free energy, ($\gamma_{\rm cl}$), is determined from molecular dynamics simulations using a novel thermodynamic integration (TI) scheme. The advantage of this TI scheme compared to previous methods…
We used a thermodynamic integration scheme, which is specifically designed for disordered systems, to compute the interfacial free energy of the solid-liquid interface in the hard-sphere model. We separated the bulk contribution to the…