Related papers: Hard spheres at a planar hard wall: Simulations an…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
Fundamental Measure Theory (FMT) is a successful and versatile approach for describing the properties of the hard-sphere fluid and hard-sphere mixtures within the framework of classical density functional theory (DFT). Lutsko [Phys. Rev. E…
In experimental systems, colloidal particles are virtually always at least somewhat polydisperse, which can have profound effects on their ability to crystallize. Unfortunately, accurately predicting the effects of polydispersity on phase…
A numerical hydrodynamic model of a vibrated granular bed in 2D is elaborated based on a highly accurate Shock Capturing scheme applied to the compressible Navier-Stokes equations for granular flow. The hydrodynamic simulation of granular…
We study theoretically and numerically the microscopic cause of the mechanical stability of hard sphere glasses near their maximum packing. We show that, after coarse-graining over time, the hard sphere interaction can be described by an…
We examine the structural and dynamic properties of confined binary hard-sphere mixtures designed to mimic realizable colloidal thin films. Using computer simulations, governed by either Newtonian or overdamped Langevin dynamics, together…
We use discontinuous molecular dynamics and grand-canonical transition-matrix Monte Carlo simulations to explore how confinement between parallel hard walls modifies the relationships between packing fraction, self-diffusivity, partial…
We study the diffusive dynamics of a hard-sphere fluid confined between parallel smooth hard walls. The position-dependent diffusion coefficient normal to the walls is larger in regions of high local packing density. High density regions…
A theoretical description for the radial density profile of a finite number of identical charged particles confined in a harmonic trap is developed for application over a wide range of Coulomb coupling (or, equivalently, temperatures) and…
We introduce an approximation for the pair distribution function of the inhomogeneous hard sphere fluid. Our approximation makes use of our recently published averaged pair distribution function at contact which has been shown to accurately…
Using Molecular Dynamics (MD) and Monte Carlo (MC) simulations interfacial properties of crystal-fluid interfaces are investigated for the hard sphere system and the one-component metallic system Ni (the latter modeled by a potential of the…
This work is devoted to the exact statistical mechanics treatment of simple inhomogeneous few-body systems. The system of two Hard Spheres (HS) confined in a hard spherical pore is systematically analyzed in terms of its dimensionality >.…
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…
Using a fundamental measure density functional theory we investigate both bulk and inhomogeneous systems of the binary non-additive hard sphere model. For sufficiently large (positive) non-additivity the mixture phase separates into two…
The homogeneous steady state of a fluid of inelastic hard spheres immersed in a bath of elastic hard spheres kept at equilibrium is analyzed by means of the first Sonine approximation to the (spatially homogeneous) Enskog--Boltzmann…
Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…
The paper deals with the description of particle deposition on walls from a turbulent flow over a large range of particle diameter, using a Langevin PDF model. The first aim of the work is to test how the present Langevin model is able to…
We study in this work the dynamics of a granular impurity immersed in a low-density granular gas of identical particles. For description of the kinetics of the granular gas and the impurity particles we use the rough hard sphere collisional…
A free-energy functional that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the freezing of a system of hard spheres into crystalline and amorphous…
These lecture notes present an overview of equilibrium statistical mechanics of classical fluids, with special applications to the structural and thermodynamic properties of systems made of particles interacting via the hard-sphere…