Related papers: An excess chemical potential for binary hard-spher…
The structural properties of additive binary hard-sphere mixtures are addressed as a follow-up of a previous paper [S. Pieprzyk et al., Phys. Rev. E 101, 012117 (2020)]. The so-called rational-function approximation method and an approach…
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…
By Wertheim-method the exact solution of the Percus-Yevick integral equation for a system of particles with the repulsive step potential interacting (collapsing hard spheres) is obtained. On the basis of this solution the state equation for…
We derive a new formulation to calculate the excess chemical potential of a fraction of $N_1$ particles interacting with $N_2$ particles of a different species. The excess chemical potential is calculated numerically from first principles…
The coupling-parameter method, whereby an extra particle is progressively coupled to the rest of the particles, is applied to the sticky-hard-sphere fluid to obtain its equation of state in the so-called chemical-potential route ($\mu$…
Building on a quasi-chemical formulation of solution theory, this paper proposes a self consistent molecular field theory for packing problems in classical liquids, and tests the theoretical predictions for the excess chemical potential of…
We use replica exchange Monte-Carlo simulations to measure the equilibrium equation of state of the disordered fluid state for a binary hard sphere mixture up to very large densities where standard Monte-Carlo simulations do not easily…
By Wertheim method the exact solution of the Percus-Yevick integral equation for a system of particles with the "repulsive step potential",interacting ("collapsing" hard spheres) is obtained. On the basis of this solution the state equation…
Packing spheres efficiently in large dimension $d$ is a particularly difficult optimization problem. In this paper we add an isotropic interaction potential to the pure hard-core repulsion, and show that one can tune it in order to maximize…
We numerically calculate the configurational entropy S_conf of a binary mixture of hard spheres, by using a perturbed Hamiltonian method trapping the system inside a given state, which requires less assumptions than the previous methods…
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…
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…
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…
Following the work of Leutheusser [Physica A 127, 667 (1984)], the solution to the Percus-Yevick equation for a seven-dimensional hard-sphere fluid is explicitly found. This allows the derivation of the equation of state for the fluid…
The Percus-Yevick theory for monodisperse hard spheres gives very good results for the pressure and structure factor of the system in a whole range of densities that lie within the liquid phase. However, the equation seems to lead to a very…
We study the effects of size polydispersity on the gas-liquid phase behaviour of mixtures of sticky hard spheres. To achieve this, the system of coupled quadratic equations for the contact values of the partial cavity functions of the…
Confined fluids display complex behavior due to layering and local packing. Here, we disentangle these effects by confining a hard-sphere fluid to the surface of a cylinder, such the circumference extends only over a few particle diameters.…
A binary fluid mixture of non-additive hard spheres characterized by a size ratio $\gamma=\sigma_2/\sigma_1<1$ and a non-additivity parameter $\Delta=2\sigma_{12}/(\sigma_1+\sigma_2)-1$ is considered in infinitely many dimensions. From the…
An iterative Monte Carlo inversion method for the calculation of particle pair potentials from given particle pair correlations is proposed in this paper. The new method, which is best referred to as Iterative Ornstein-Zernike Inversion,…
By using the Rosenfeld density functional we determine the number density profiles of both components of binary hard-sphere fluids close to a planar hard wall as well as the corresponding excess coverage and surface tension. The comparison…