Related papers: Universal bridge functional for infinitely diluted…
In the paper a bridge functional for the closure relation of the three-dimensional reference interaction model (3DRISM) equations is proposed. The effectiveness of the bridge for the aqueous solutions of the carbon nanomaterials is tested.…
In this report the radial distribution functions (RDFs) of liquid water are calculated on the basis of the classical density functional theory combined with the reference interaction site model for molecular liquids. The bridge functions,…
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…
We calculated the spatial distribution of reduced density and pair distribution function (PDF) of solvent hard spheres near a solute using three-dimensional Ornstein-Zernike (OZ) equations coupled with closures in which Percus-Yevick (PY)…
The coupling parameter expansion in thermodynamic perturbation theory of simple fluids is generalized to include the derivatives of bridge function. We applied seventh order version of the theory to Square-Well (SW) and Lennard-Jones (LJ)…
It is shown that analytically soluble bound states of the Schr\"odinger equation for a large class of systems relevant to atomic and molecular physics can be obtained by means of the Laplace transform of the confluent hypergeometric…
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,…
A thermodynamic approach to derive the liquid-glass transition line in the reduced temperature vs reduced density plane for a monatomic Lennard-Jones fluid is presented. The approach makes use of a recent reformulation of the classical…
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 address the problem of predicting the solvation free energy and equilibrium solvent density profile in fews minutes from the molecular density functional theory beyond the usual hypernetted-chain approximation. We introduce a bridge…
A method to obtain (approximate) analytical expressions for the radial distribution functions in a multicomponent mixture of additive hard spheres that was recently introduced is used to obtain the direct correlation functions and bridge…
Using density functional theory we calculate the density profiles of a binary solvent adsorbed around a pair of big solute particles. All species interact via repulsive Gaussian potentials. The solvent exhibits fluid-fluid phase separation…
We develop a multidensity formulation of the Ornstein-Zernike equation with Percus-Yevick closure for hard spheres with anisotropic surface adhesion of tetrahedral quadrupolar-like symmetry. An analytical solution is obtained using the…
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…
We have simulated the motion of a single vertical, two-dimensional liquid bridge spanning the gap between two flat, horizontal solid substrates of given wettabilities, using a multicomponent pseudopotential lattice Boltzmann method. For…
We analyze the problem of global reconstruction of functions as accurately as possible, based on partial information in the form of a truncated power series at some point, and additional analyticity properties. This situation occurs…
Structural and thermodynamic properties of multicomponent hard-sphere fluids at odd dimensions have recently been derived in the framework of the rational function approximation (RFA) [Rohrmann and Santos, Phys. Rev. E \textbf{83}, 011201…
We have studied the structure and thermodynamic properties of isotropic three-dimensional core-softened fluid by using the second-order Ornstein-Zernike integral equations completed by the hypernetted chain and Percus-Yevick closures. The…
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…
We study the fluid inclusion of both Lennard-Jones particles and particles with competing interaction ranges --short range attractive and long range repulsive (SALR)-- in a disordered porous medium constructed as a controlled pore glass in…