Related papers: Direct correlation functions and bridge functions …
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 simplest bounded potential is that of penetrable spheres, which takes a positive finite value $\epsilon$ if the two spheres are overlapped, being 0 otherwise. In this paper we derive the cavity function to second order in density and…
The solvation of hydrophobic solutes in water is special because liquid and gas are almost at coexistence. In the common hypernetted chain approximation to integral equations, or equivalently in the homogenous reference fluid of molecular…
A simple recipe to derive the compressibility factor of a multicomponent mixture of d-dimensional additive hard spheres in terms of that of the one-component system is proposed. The recipe is based (i) on an exact condition that has to be…
It has been conjectured that bridge functions remain nearly invariant along phase diagram lines of constant excess entropy for the class of R-simple liquids. In the companion paper, this hypothesis has been confirmed for Yukawa bridge…
Based on fundamental measure theory, a Helmholtz free energy density functional for three-component mixtures of hard spheres with general, non-additive interaction distances is constructed. The functional constitutes a generalization of the…
In a recent paper [Phys. Rev. E \textbf{76}, 031202 (2007)], Schmidt has proposed a Fundamental Measure Density Functional Theory for one-dimensional nonadditive hard-rod fluid mixtures and has compared its predictions for the bulk…
We consider a liquid bridge between two identical spheres and provide approximate expressions for the capillary force and the exposed surface area of the liquid bridge as functions of the liquid bridge's total volume and the sphere…
After a brief review of previous work, two exactly solvable two-dimensional models of a finite Coulomb fluid in a disc are studied. The charge correlation function near the boundary circle is computed. When the disc radius is large compared…
The structural properties of fluids whose molecules interact via potentials with a hard-core plus n piece-wise constant sections of different widths and heights are derived using a (semi-analytical) rational-function approximation method.…
A recently proposed rational-function approximation [Phys. Rev. E \textbf{84}, 041201 (2011)] for the structural properties of nonadditive hard spheres is applied to evaluate analytically (in Laplace space) the local density profiles of…
The structural properties of single component fluids of hard hyperspheres in odd space dimensionalities $d$ are studied with an analytical approximation method that generalizes the Rational Function Approximation earlier introduced in the…
We present a new approach to derive the connectivity properties of pairwise interacting n-body systems in thermal equilibrium. We formulate an integral equation that relates the pair connectedness to the distribution of nearest neighbors.…
The fourth virial coefficient of additive hard-sphere mixtures, as predicted by the Percus-Yevick (PY) and hypernetted-chain (HNC) theories, is derived via the compressibility, virial, and chemical-potential routes, the outcomes being…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
We present a modification to our recently published SAFT-based classical density functional theory for water. We have recently developed and tested a functional for the averaged radial distribution function at contact of the hard-sphere…
The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle…
The structural properties of square-shoulder fluids are derived from the use of the rational function approximation method. The computation of both the radial distribution function and the static structure factor involves mostly analytical…
We consider the problem of simulating diffusion bridges, which are diffusion processes that are conditioned to initialize and terminate at two given states. The simulation of diffusion bridges has applications in diverse scientific fields…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…