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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,…
Polymer reference interaction site model (PRISM) theory, a descendent of Ornstein-Zernike liquid state theory, is a powerful tool to predict the structure and thermodynamics of equilibrium polymer systems, but its accuracy and applicability…
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…
The Ornstein-Zernike (OZ) equation is the fundamental equation for pair correlation function computations in the modern integral equation theory for liquids. In this work, machine learning models, notably physics-informed neural networks…
Inferring a generative model from data is a fundamental problem in machine learning. It is well-known that the Ising model is the maximum entropy model for binary variables which reproduces the sample mean and pairwise correlations.…
Properties of classical molecular systems can be calculated with integral equation theories based on the Ornstein-Zernike (OZ) equation and a complementing closure relation. One such closure relation is the hyper netted chain (HNC)…
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…
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…
Integral equation theories (IETs) based on the Ornstein-Zernike (OZ) relation can be used as an analytical tool to predict structural and thermodynamic properties and phase behavior of fluids with low numerical cost. However, there are no…
Polymer chains in colloid-polymer mixtures can be coarse-grained by replacing them with single soft particles interacting via effective polymer-polymer and polymer-colloid pair potentials. Here we describe in detail how Ornstein-Zernike…
A microscopic theory for coarse graining diblock copolymers into dumbbells of interacting soft colloidal particles has been developed, based on the solution of liquid-state integral equations. The Ornstein-Zernike equation is solved to…
The Ornstein-Zernike equation is solved for the hard-sphere and square-well fluids using a diverse selection of closure relations; the attraction range of the square-well is chosen to be $\lambda=1.5.$ In particular, for both fluids we…
By means of an effective potential associated to a constrained equilibrium measure and apt to study frozen systems, we investigate glassy freezing in simple liquids in the hypernetted chain (HNC) approximation. Differently from other…
Simulations of large-scale plasma systems are typically based on a fluid approximation approach. These models construct a moment-based system of equations that approximate the particle-based physics as a fluid, but as a result lack the…
A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer liquids. The approach is analytical, and for this reason is…
A simple "trick" is proposed, which allows to perform exactly the site-averaging procedure required when developing integral equation theories of interaction site models of macromolecular fluids. It shows that no approximation is involved…
A thermodynamically self-consistent Ornstein-Zernike approximation (SCOZA) is applied to a fluid of spherical particles with a pair potential given by a hard-core repulsion and a Yukawa attractive tail $w(r)=-\exp [-z(r-1)]/r$. This…
We use molecular dynamics simulations to test integral equation theory predictions for the structure of fluids of spherical particles with eight different piecewise-constant pair interaction forms comprising a hard core and a combination of…
We investigate and exploit consequences of the recent neural metadensity functional theory [Kampa et al., Phys. Rev. Lett. 134, 107301 (2025), 10.1103/PhysRevLett.134.107301] for describing the physics of inhomogeneous fluids. 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…