Journal ArticleDOI
Perturbation theory for mixtures of simple liquids
L.L. Lee,D. Levesque +1 more
TLDR
In this paper, the perturbation approach developed by Weeks, Chandler, and Andersen (WCA) and by Verlet and Weis (VW) for pure systems is generalized to the case of mixtures and the radial distribution functions generated are used to test the VW representation for the correlation functions of hard-sphere mixtures.Abstract:
The perturbation approach developed by Weeks, Chandler, and Andersen (WCA) and by Verlet and Weis (VW) for pure systems is here generalized to the case of mixtures. We study binary mixtures of molecules interacting with the 12–6 Lennard-Jones potential, for which Monte Carlo simulations are available for comparison. The work is divided into two parts: The first part presents results of Monte Carlo calculations on mixtures of hard spheres of 864 and 1000 particles. The radial distribution functions generated are used to test the VW representation for the correlation functions of hard-sphere mixtures. This representation is found to work satisfactorily within the expected error limits. The second part deals with the two-step perturbation procedure for calculating the thermodynamic quantities of the Lennard-Jones system. The Lennard-Jones potential is divided into a reference potential, which is strictly repulsive, and an attractive part. The system of the reference potential is represented by a system of ha...read more
Citations
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Journal ArticleDOI
Structures of hard-sphere fluids from a modified fundamental-measure theory
Yang-Xin Yu,Jianzhong Wu +1 more
TL;DR: In this paper, the authors reformulate Rosenfeld's fundamental measure theory using the excess Helmholtz energy density from the Boublik-Mansoori-Carnahan-Starling-Leland equation of state instead of that from the scaled-particle theory.
Journal ArticleDOI
Integral equation theory description of phase equilibria in classical fluids
TL;DR: In this article, the authors review the present status of applications of integral equation theories (IETs) for the radial distribution function g(r), to the determination of phase diagrams and stability conditions of simple and charged classical fluids.
Journal ArticleDOI
Segregation and immiscibility in liquid binary alloys
R N Singh,F Sommer +1 more
TL;DR: An overview of the thermophysical properties of segregating and demixing liquid binary alloys is presented encompassing the simple approaches that are commonly used by physicists, chemists and metallurgists in general.
Journal ArticleDOI
Monte Carlo study of a phase‐separating liquid mixture by umbrella sampling
G. M. Torrie,J. P. Valleau +1 more
TL;DR: In this article, a mixture of two identical Lennard-Jones liquids in which the interactions between the components are characterized by a range parameter σ12 obeying the Lorentz rule, but an energy parameter e12= (1−α) (e11e22)1/2 violating the Berthelot rule is presented.
Journal ArticleDOI
Additive and non-additive hard sphere mixtures
TL;DR: In this article, an analytical fit of the equation of state for symmetric non-additive systems is also given, and a simple further generalization gives a very good parameterization of the computer experiment results.
References
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Journal ArticleDOI
Equation of State for Nonattracting Rigid Spheres
TL;DR: In this paper, a new equation of state for rigid spheres has been developed from an analysis of the reduced virial series, which possesses superior ability to describe rigid-sphere behavior compared with existing equations.
Journal ArticleDOI
Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids
TL;DR: In this paper, the Fourier transform of the pair correlation function is used to calculate the structure factor of a reference system in which the intermolecular forces are entirely repulsive and identical to the repulsive forces in a Lennard-Jones fluid.
Journal ArticleDOI
Analysis of Classical Statistical Mechanics by Means of Collective Coordinates
TL;DR: In this paper, the three-dimensional classical many-body system is approximated by the use of collective coordinates, through the assumed knowledge of two-body correlation functions, and a self-consistent formulation is available for determining the correlation function.
Journal ArticleDOI
Equilibrium Thermodynamic Properties of the Mixture of Hard Spheres
TL;DR: In this article, an equation of state is proposed for the mixture of hard spheres based on an averaging process over the two results of the solution of the Percus-Yevick integral equation.
Journal ArticleDOI
Equilibrium Theory of Simple Liquids
Loup Verlet,Jean-Jacques Weis +1 more
TL;DR: The perturbation theory of liquids developed recently by Weeks, Chandler, and Andersen (WCA) is examined in detail: each assumption introduced by these authors is tested by comparison with "exact" computer results as discussed by the authors.