Journal ArticleDOI
Ornstein–Zernike Relation and Percus–Yevick Approximation for Fluid Mixtures
TLDR
In this paper, a transformation of the Ornstein-Zernike relation for fluid mixtures is derived which involves the direct and indirect correlation functions only over the ranges within which the former are nonzero.Abstract:
A transformation of the Ornstein–Zernike relation for fluid mixtures is derived which involves the direct and indirect correlation functions only over the ranges within which the former are nonzero. Also, two closed expressions for the compressibility pressure in the Percus–Yevick (PY) approximation for mixtures are presented. The analytic solution of the PY approximation for mixtures of hard spheres follows immediately, and it is expected that the results should be of use in numerical calculations for systems with short‐range forces, where the direct correlation functions normally tend rapidly to zero with increasing particle separation.read more
Citations
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Effective Propagation Constants and Attenuation Rates in Media of Densely Distributed Coated Dielectric Particles with Size Distributions
Kung-Hau Ding,Leung Tsang +1 more
TL;DR: In this paper, the effective propagation constants and attenuation rates in dense nontenuous media with coated dielectric particles governed by size distributions are studied, and the Lippmann-Schwinger equation for coated particles is solved analytically to calculate the T-matrix for both QCA and QCA-CP.
Journal ArticleDOI
Computation of low pressures by molecular dynamics based on Lennard-Jones (12-6) potentials
R. Vogelsang,C. Hoheisel +1 more
TL;DR: For low-pressure simulations of liquid-like states of pure substances, the statistical and systematic errors contained in the results for the compressibility factor are investigated in this paper, with particle numbers between 108 and 2048, giving a clear picture of the magnitude of the possible errors.
Journal ArticleDOI
Local structure of liquid Ti: Ab initio molecular dynamics study.
Byeongchan Lee,Geun Woo Lee +1 more
TL;DR: The present study reveals that the local order of liquid Ti is in the form of fragments of the distorted icosahedral short range order, where the distortion is induced by strong bond order effects.
Journal ArticleDOI
Density functional study of polarons and bipolarons in polar liquids
TL;DR: In this paper, the density functional theory of polarons and bipolarons in a polar liquid is presented, and the free energy functional of the system in which the electrons are treated within the Kohn-Sham formalism, while the solvent via the integral equations theory.
References
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Journal ArticleDOI
Thermodynamic Properties of Mixtures of Hard Spheres
TL;DR: In this article, the authors investigated the thermodynamic properties of a binary mixture of hard spheres by using the recently obtained exact solution of the generalized equations of Percus and Yevick for the radial distribution functions of such a mixture.
Journal ArticleDOI
Approximation Methods in Classical Statistical Mechanics
TL;DR: In this paper, the pair distribution function for a classical fluid in thermal equilibrium is found to be more closely approximated by the Percus and Yevick (Phys. Rev., 110: 1(1958)) approximation than by the Bogoliubov-Born-Green- Kirkwood-Yvon (B.G.K.H.) approximation or the hypernetted chain approximation.
Journal ArticleDOI
Ornstein-Zernike relation for a disordered fluid
TL;DR: In this paper, it was shown that if the direct correlation function c(r) vanishes beyond a range R, then a third function Q(r), which is related to c and h (r) by equations that involve the functions only over the range (O,R), can be introduced.
Journal ArticleDOI
A New Approach to the Theory of Classical Fluids. I
Tohru Morita,Kazuo Hiroike +1 more
TL;DR: In this article, an exact integral equation for the pair distribution function is found for the Helmholtz free energy and the integral equation can be derived also by means of a variational principle from the expression for the free energy.
Journal ArticleDOI
Percus‐Yevick Equation Applied to a Lennard‐Jones Fluid
TL;DR: An efficient method of solving the Percus-Yevick and related equations is described in this paper, where the method is applied to a Lennard-Jones fluid, and the solutions obtained are discussed.