Related papers: Direct correlation functions and bridge functions …
In a series of publications the Cummings-Stell model (CSM), for a binary mixture of associative fluids with steric effects, has been solved analytically using the Percus-Yevick approximation (PYA). The solution consists in a square well…
We analyze the structure of the Fundamental Measure Theory for the free energy density functional of hard sphere mixtures. A comparative study of the different versions of the theory, and other density functional approaches, is done in…
A free energy functional for a crystal that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the crystallization of fluids in three-dimensions. The symmetry…
This Perspective article provides an overview of some of our analytical approaches to the computation of the structural and thermodynamic properties of single-component and multicomponent hard-sphere fluids. For the structural properties,…
We present the theory of liquid bridges between two axisymmetric solids, sphere and plane, with prescribed contact angles in a general setup, when the solids are non-touching, touching or intersecting, We give a detailed derivation of…
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…
This work presents a novel approach to describe spectral properties of graphene layers with well defined edges. We microscopically analyze the boundary problem for the continuous Bogoliubov-de Gennes-Dirac (BdGD) equations and derive the…
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…
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 propose the Bayesian bridge estimator for regularized regression and classification. Two key mixture representations for the Bayesian bridge model are developed: (1) a scale mixture of normals with respect to an alpha-stable random…
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 ($\mu$…
We report molecular dynamics results for the contact values of the radial distribution functions of binary additive mixtures of hard disks. The simulation data are compared with theoretical predictions from expressions proposed by Jenkins…
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…
Existing data on near-barrier fusion excitation functions of medium and heavy nucleus-nucleus systems have been analyzed using a simple diffused barrier formula derived assuming the Gaussian shape of the barrier height distributions. Fusion…
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…
An anisotropic random barrier model is presented, in which the transition probabilities in different directions have different probability density functions. At low temperatures, the anisotropic long--time diffusion coefficients, obtained…
We perform a systematic study of capture excitation functions by using an empirical coupled-channel model. In this model, a barrier distribution is used to take effectively into account the effects of couplings between the relative motion…
Positional ordering of a two-dimensional fluid of hard disks is examined in such narrow tubes where only the nearest-neighbor interactions take place. Using the exact transfer-matrix method the transverse and longitudinal pressure…
The chemical potential of a hard-sphere fluid can be expressed in terms of the contact value of the radial distribution function of a solute particle with a diameter varying from zero to that of the solvent particles. Exploiting the…
The contact values $g_{ij}(\sigma_{ij})$ of the radial distribution functions of a $d$-dimensional mixture of (additive) hard spheres are considered. A `universality' assumption is put forward, according to which…