Related papers: Direct correlation functions and bridge functions …
An approach to obtain the structural properties of additive binary hard-sphere mixtures is presented. Such an approach, which is a nontrivial generalization of the one recently used for monocomponent hard-sphere fluids [S. Pieprzyk, A. C.…
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,…
We calculate, through Monte Carlo numerical simulations, the partial total and direct correlation functions of the three dimensional symmetric Widom-Rowlinson mixture. We find that the differences between the partial direct correlation…
We construct a non-perturbative fully analytical approximation for the thermodynamics and the structure of nonadditive hard-sphere fluid mixtures. The method essentially lies in a heuristic extension of the Percus-Yevick solution for…
An overview of some analytical approaches to the computation of the structural and thermodynamic properties of single component and multicomponent hard-sphere fluids is provided. For the structural properties, they yield a thermodynamically…
We present methodologies for calculating the direct correlation function, c(1,2), the cavity function, y(1,2), and the bridge function, b(1,2), for molecular liquids, from Monte Carlo simulations. As an example we present results for the…
We study, using Monte Carlo simulations, the cavity and the bridge functions of various hard sphere fluids: one component system, equimolar additive and non additive binary mixtures. In particular, we numerically check the assumption of…
Two related approaches, one fairly recent [A. Trokhymchuk et al., J. Chem. Phys. 123, 024501 (2005)] and the other one introduced fifteen years ago [S. B. Yuste and A. Santos, Phys. Rev. A 43, 5418 (1991)], for the derivation of analytical…
Analytic approximations for the radial distribution function, the structure factor, and the equation of state of hard-core fluids in fractal dimension $d$ ($1 \leq d \leq 3$) are developed as heuristic interpolations from the knowledge of…
The direct correlation function of a fluid mixture of parallel hard cubes is obtained by using Rosenfeld's fundamental measure approximation. This approximation is thermodynamically consistent (compressibility and virial equations of state…
Monte Carlo simulations on the structural properties of ternary fluid mixtures of additive hard spheres are reported. The results are compared with those obtained from a recent analytical approximation [S. B. Yuste, A. Santos, and M. Lopez…
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…
An analysis of the direct correlation functions $c_{ij} (r)$ of binary additive hard-sphere mixtures of diameters $\sigma_s$ and $\sigma_b$ (where the subscripts $s$ and $b$ refer to the "small" and "big" spheres, respectively), as obtained…
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)…
Bridge functions, the missing link in the exact description of strong correlations, are indirectly extracted from specially designed molecular dynamics simulations of classical one-component plasma liquids and accurately parameterized.…
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…
The direct correlation function and the (static) structure factor for a seven-dimensional hard-sphere fluid are considered. Analytical results for these quantities are derived within the Percus-Yevick theory
The integral equations for the correlation functions of an inhomogeneous fluid mixture are derived using a functional Taylor expansion of the free energy around an inhomogeneous equilibrium distribution. The system of equations is closed by…
We introduce a new residual-bridge proposal for approximately simulating conditioned diffusions. This proposal is formed by applying the modified diffusion bridge approximation of Durham and Gallant (2002) to the difference between the true…
We propose simple methods for multivariate diffusion bridge simulation, which plays a fundamental role in simulation-based likelihood and Bayesian inference for stochastic differential equations. By a novel application of classical coupling…