Related papers: Computer simulation study of the closure relations…
The properties of a hard-sphere fluid in contact with hard spherical and cylindrical walls are studied. Rosenfeld's density functional theory (DFT) is applied to determine the density profile and surface tension $\gamma$ for wide ranges of…
A monte carlo density functional theory is developed for chain molecules which both intra and intermolecularly associate. The approach can be applied over a range of chain lengths. The theory is validated for the case of an associating…
A combination of fundamental measure density functional theory and Monte Carlo computer simulation is used to determine the orientation-resolved interfacial tension and stiffness for the equilibrium hard-sphere crystal-fluid interface.…
We analyze the structure of the Fundamental Measure Theory for the free energy density functional of hard sphere mixtures. A comparative study of the different versions of the theory, and other density functional approaches, is done in…
Liquid-state theory, computer simulation, and numerical optimization are used to investigate the extent to which positional correlations of a hard-sphere fluid--as characterized by the radial distribution function and the two-particle…
Using event-driven molecular dynamics simulations, we quantify how the self diffusivity of confined hard-sphere fluids depends on the nature of the confining boundaries. We explore systems with featureless confining boundaries that treat…
We investigate the orientational properties of a homogeneous and inhomogeneous tetrahedral 4-patch fluid (Kern--Frenkel model). Using integral equations, either (i) HNC or (ii) a modified HNC scheme with simulation input, the full…
A new closed virial equation of state of hard-sphere fluids is proposed which reproduces the calculated or estimated values of the first sixteen virial coefficients at the same time as giving very good accuracy when compared with computer…
A theoretical description of the radial density profile for charged particles with Yukawa interaction in a harmonic trap is described. At strong Coulomb coupling shell structure is observed in both computer simulations and experiments.…
Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4…
We present a new Monte Carlo method to calculate Casimir forces acting on objects in a near-critical fluid, considering the two basic cases of a wall and a sphere embedded in a two-dimensional Ising medium. During the simulation, the…
Monte Carlo computer simulations are used to study transient cavities and the solvation of hard-spheroid solutes in dipolar hard sphere solvents. The probability distribution of spheroidal cavities in the solvent is shown to be well…
We consider a system of multiple insulating rigid bodies moving inside of an electrically conducting compressible fluid. In this system we take into account the interaction of the fluid with the bodies as well as with the electromagnetic…
We present a quantitative comparison between extensive Monte Carlo simulations and self-consistent field calculations on the phase diagram and wetting behavior of a symmetric, binary (AB) polymer blend confined into a film. The flat walls…
Contact of a fluid with a solid or an elastic wall is investigated. The wall exerts molecular forces on the fluid which is locally strongly nonhomogeneous. The problem is approached with a fluid energy of the second gradient form and a wall…
The displacement of a more viscous fluid by a less viscous immiscible fluid in confined geometries is a fundamental problem in multiphase flows. Recent experiments have shown that such fluid-fluid displacement in micro-capillary tubes can…
The mutual entropic depletion force felt by two solute "big" hard spheres immersed in a binary mixture solvent of nonadditive "small" hard spheres is calculated as a function of the surface-to-surface distance by means of canonical Monte…
An approach to obtain the structural properties of additive binary hard-sphere mixtures is presented. Such an approach, which is a nontrivial generalization of the one recently used for monocomponent hard-sphere fluids [S. Pieprzyk, A. C.…
By means of the Direct Simulation Monte Carlo method, the Boltzmann equation is numerically solved for a gas of hard spheres enclosed between two parallel plates kept at different temperatures and subject to the action of a gravity field…
We propose a simple Monte Carlo method to calculate the interfacial free energy between the substrate and the material. Using this method we investigate the interfacial free energys of the hard sphere fluid and solid phases near a smooth…