Related papers: Determining liquid structure from the tail of the …
Numerically optimized reduced descriptions of macromolecular liquids often present thermodynamic inconsistency with atomistic level descriptions even if the total correlation function, i.e. the structure, appears to be in agreement. An…
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…
For the three-dimensional hard-sphere model we investigate the inhomogeneous two-body correlations predicted by Rosenfeld's fundamental measure theory. For the special cases in which the density has either planar or spherical symmetry we…
A method for calculating pair correlation functions in a crystal is developed. The method is based on separating the one- and two- particle correlation functions into the symmetry conserving and the symmetry broken parts. The conserving…
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…
The correlation entropy as a functional of radial distribution function $g(r)$ (or the total correlation function $h(r)=g(r)-1$) in classical fluids has been obtained from the second Legendre transform of the grand potential. We focus on…
We use the extension of scaled particle theory (ESPT) presented in the accompanying paper [Stillinger et al. J. Chem. Phys. xxx, xxx (2007)] to calculate numerically pair correlation function of the hard sphere fluid over the density range…
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…
An analytical expression for square-well fluid direct correlation function (DCF) obtained recently by Tang (Y.Tang, J. Chem. Phys. 127, 164504 (2007)) in the first-order mean spherical approximation is extended for wider well widths…
In an effort to generalize the self-consistent Ornstein-Zernike approximation (SCOZA) -- an accurate liquid-state theory that has been restricted so far to hard-core systems -- to arbitrary soft-core systems we study a combination of SCOZA…
We study the molecular correlations in a lattice model of a solution of a low-solubility solute, with emphasis on how the thermodynamics is reflected in the correlation functions. The model is treated in Bethe-Guggenheim approximation,…
We present a scheme for investigating arbitrary thermal observables in spatially inhomogeneous equilibrium many-body systems. Extending the grand canonical ensemble yields any given observable as an explicit hyper-density functional.…
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…
We propose the finite-size scaling of correlation function in a finite system near its critical point. At a distance ${\bf r}$ in the finite system with size $L$, the correlation function can be written as the product of $|{\bf…
We apply a hybrid Molecular Dynamics and mesoscopic simulation technique to study the dynamics of two dimensional colloidal discs in confined geometries. We calculate the velocity autocorrelation functions, and observe the predicted…
We consider the spatially homogeneous Boltzmann equation for inelastic hard spheres, in the framework of so-called constant normal restitution coefficients. We prove the existence of self-similar solutions, and we give pointwise estimates…
For a stochastic process $\{X_t\}_{t \in T}$ with identical one-dimensional margins and upper endpoint $\tau_{\text{up}}$ its tail correlation function (TCF) is defined through $\chi^{(X)}(s,t) = \lim_{\tau \to \tau_{\text{up}}} P(X_s >…
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 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…
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…