相关论文: Direct correlation function of square well fluid w…
Ehrenfest's theorem in the infinite square well is up to now only manifested indirectly. The manifestation of this theorem is first done in the finite square well, and then consider the infinite square well as the limit of the finite well.…
The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…
The structural properties of fluids whose molecules interact via potentials with a hard core plus two piece-wise constant sections of different widths and heights are presented. These follow from the more general development previously…
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 obtain a fundamental measure density functional for mixtures of parallel hard cylinders. To this purpose we first generalize to multicomponent mixtures the fundamental measure functional proposed by Tarazona and Rosenfeld for a…
A film-like or a thread-like system is a system such that one of its constituting homogeneous phases has a constant thickness $\delta$ or a constant normal section of largest diameter $\delta$. The stick probability function of this phase,…
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…
The structural properties of the Jagla fluid are studied by Monte Carlo (MC) simulations, numerical solutions of integral equation theories, and the (semi-analytical) rational-function approximation (RFA) method. In the latter case, the…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
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…
We have conducted a study of the femtoscopic correlation functions for the $D^0D^{*+}$ and $D^+D^{*0}$ channels that build the $T_{cc}$ state. We develop a formalism that allows us to factorize the scattering amplitudes outside the…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
Consider the motion of a thin layer of electrically conducting fluid, between two closely spaced parallel plates, in a classical Hele-Shaw geometry. Furthermore, let the system be immersed in a uniform external magnetic field (normal to the…
The shear stress autocorrelation function has been studied recently by molecular dynamics simulation using the 1/q^n potential for very large n. The results are analyzed and interpreted here by comparing them to the shear stress response…
Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN approximation can yield chemical accuracy for pure water in all…
A general formula for the correlation function in redshift space is derived in linear theory. The formula simultaneously includes wide-angle effects and cosmological distortions. The formula is applicable to any pair with arbitrary angle…
In this work I derive analytic expressions for the curvature dependent fluid-substrate surface tension of a hard sphere fluid on a hard curved wall. In a first step, the curvature thermodynamic properties are found as truncated power series…
The "spectral correlation function" analysis we introduce in this paper is a new tool for analyzing spectral-line data cubes. Our initial tests, carried out on a suite of observed and simulated data cubes, indicate that the spectral…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
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…