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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 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 site-site Ornstein-Zernike equation combined with the Verlet-modified bridge function has been applied to the binary hard sphere mixtures and pressure consistency has been tested. An equation of state has been computed for the case…
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,…
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 study structural and thermophysical properties of a one-dimensional classical fluid made of penetrable spheres interacting via an attractive square-well potential. Penetrability of the spheres is enforced by reducing from infinite to…
A key challenge for soft materials design and coarse-graining simulations is determining interaction potentials between components that give rise to desired condensed-phase structures. In theory, the Ornstein-Zernike equation provides an…
We investigate the spatial structure of dense square-shoulder fluids. To this end we derive analytical perturbative solutions of the Ornstein-Zernike equation in the low- and high-temperature limits as expansions around the known hard…
For the evolution of a compressible fluid in spherical symmetry on a Schwarzschild curved background, we design a class of well-balanced numerical algorithms with first-order or second-order of accuracy. We treat both the relativistic…
We consider entropy solutions to the initial value problem associated with scalar nonlinear hyperbolic conservation laws posed on the two-dimensional sphere. We propose a finite volume scheme which relies on a web-like mesh made of segments…
We use a series of molecular dynamics simulations, and analytical theory, to demonstrate that a system of hard spheres confined to a narrow cylindrical channel exhibits a continuous phase transition from an isotropic fluid at low densities,…
We discuss structural and thermodynamical properties of Baxter's adhesive hard sphere model within a class of closures which includes the Percus-Yevick (PY) one. The common feature of all these closures is to have a direct correlation…
Perfect fluid spheres, both Newtonian and relativistic, have attracted considerable attention as the first step in developing realistic stellar models (or models for fluid planets). Whereas there have been some early hints on how one might…
We study different dimensional fluids inspired by noncommutative geometry which admit conformal Killing vectors. The solutions of the Einstein field equations examined specifically for five different set of spacetime. We calculate the…
We consider the relativistic Euler equations governing spherically symmetric, perfect fluid flows on the outer domain of communication of Schwarzschild spacetime, and we introduce a version of the finite volume method which is formulated…
The square-well fluid with hard-sphere diameters is studied within the framework of Thermodynamic Geometry (TG). Coexistence and spinodal curves, as well as the Widom line for ranges $\lambda^{*} = 1.25, 1.5, 2.0, 3.0$ for this fluid are…
An Ornstein-Zernike approximation for the two-body correlation function embodying thermodynamic consistency is applied to a system of classical Heisenberg spins on a three-dimensional lattice. The consistency condition determined in a…
The main goal of this work is to accurately reproduce the structural properties of attractive systems modelled by hard-sphere plus square-well (HS+SW) interaction potential. Based on the optimized random phase approximation (ORPA), 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…
Since the early nineties, it has been observed that the Schroedinger bridge problem can be formulated as a stochastic control problem with atypical boundary constraints. This in turn has a fluid dynamic counterpart where the flow of…