相关论文: Analytic Solution of the Ornstein-Zernike Relation…

An important quantity in liquid state theory is the radial distribution function $g(r)$. It can be calculated within the framework of classical density functional theory in two very distinct ways. In the test-particle route, one fixes a…

A method for calculating pair correlation functions in a crystal is developed. The method is based on separating the one- and two- particle correlation functions into the symmetry conserving and the symmetry broken parts. The conserving…

In important early work, Stell showed that one can determine the pair correlation function h(r) of the hard sphere fluid for all distances r by specifying only the "tail" of the direct correlation function c(r) at separations greater than…

For the three-dimensional hard-sphere model we investigate the inhomogeneous two-body correlations predicted by Rosenfeld's fundamental measure theory. For the special cases in which the density has either planar or spherical symmetry we…

A general density-functional formalism using an extended variable-space is presented for classical fluids in the canonical ensemble (CE). An exact equation is derived that plays the role of the Ornstein-Zernike (OZ) equation in the grand…

Formulas, analogous to the Triezenberg-Zwanzig expression for the surface tension of a planar interface, are presented for the Tolman length, the bending rigidity, and the rigidity constant associated with Gaussian curvature. These…

The Ornstein-Zernike equation is a powerful tool in liquid state theory for predicting structural and thermodynamic properties of fluids. Combined with a suitable closure, it has been shown to reproduce e.g. the static structure factor,…

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…

This thesis explores the evolution of liquid-state theories based on the Ornstein-Zernike (OZ) equation, summarizing the foundational methods developed by Baxter, Lebowitz, Wertheim, and others. A unifying feature of these approaches is…

The main goal of this thesis is to provide an exploration of the use of computational intelligence techniques to study the numerical solution of the Ornstein-Zernike equation for simple liquids. In particular, a continuous model of the hard…

We present a new method for studying equilibrium properties of interacting fluids in an arbitrary external field. The fluid is composed of monodisperse spherical particles with hard-core repulsion and additional interactions of arbitrary…

Mixtures of hard hyperspheres in odd space dimensionalities are studied with an analytical approximation method. This technique is based on the so-called Rational Function Approximation and provides a procedure for evaluating equations of…

Using liquid integral equation theory, we calculate the pair correlations of particles that interact via a smooth repulsive pair potential in d = 4 spatial dimensions. We discuss the performance of different closures for the…

We investigate expansions for connectedness functions in the random connection model of continuum percolation in powers of the intensity. Precisely, we study the pair-connectedness and the direct-connectedness functions, related to each…

The properties of one-dimensional liquids are studied for several interaction potentials for which, under certain assumptions, the properties of the system admit an analytical solution. The studied potentials are the triangle-well and the…

Pair distributions of fluids confined between two surfaces at close distance are of fundamental importance for a variety of physical, chemical, and biological phenomena, such as interactions between macromolecules in solution, surface…

In this paper we propose and explore a method of analysis of the scattering experimental data for uniform liquid-like systems. In our pragmatic approach we are not trying to introduce by hands an artificial small parameter to work out a…

When a fluid is subject to an external field, as is the case near an interface or under spatial confinement, then the density becomes spatially inhomogeneous. Although the one-body density provides much useful information, a higher level of…

The integral equations for the correlation functions of an inhomogeneous fluid mixture are derived using a functional Taylor expansion of the free energy around an inhomogeneous equilibrium distribution. The system of equations is closed by…

The molecular density functional theory of fluids provides an exact theory for computing solvation free energies in implicit solvents. One of the reasons it has not received nearly as much attention as quantum density functional theory for…