Journal ArticleDOI
The radial distribution function in fluid mixtures: Conformal solution theory and molecular dynamics results
TLDR
In this paper, the conformal solution approach is used to relate the distribution functions g αβ(r) for a fluid mixture to those of a pure fluid, g x(r).Abstract:
The conformal solution approach is used to relate the distribution functions g αβ(r) for a fluid mixture to those of a pure fluid, g x(r). The procedure is to expand g αβ(r) about the corresponding function for an ideal solution, using σ αβ 3 and eαβσαβ 3 as expansion parameters; the expansion of the function y αβ(r) is also considered. Molecular dynamics results are reported for the tg αβ for argon-krypton liquid mixtures using the Lennard-Jones (12, 6) potential. These results are used to test the conformal solution expansions to first order; the g αβ expansion is found to be superior to that for y αβ for most r values of interest. The second order term in the conformal solution expansion for the Helmholtz free energy is also calculated for argon-krypton mixtures, and found to be about 10 per cent of the value of A E given by the van der Waals 1 theory.read more
Citations
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Structure and diffusion in mixtures of rare-gas liquids
G. Jacucci,I.R. McDonald +1 more
TL;DR: In this paper, a standard memory function analysis is made of the velocity autocorrelation functions and the main features of the long-time part of the memory function, representing the collective response of the liquid are found to be the same for both species.
Journal ArticleDOI
Thermodynamics of mixtures of non-spherical molecules
TL;DR: In this article, the effects of adding point dipole, quadrupole and anisotropic overlap potentials on the excess functions and on the vapor-liquid equilibrium curves were investigated.
Journal ArticleDOI
Excess thermodynamic properties for liquid mixtures of non-spherical molecules
TL;DR: In this paper, the effects of adding point dipole, quadrupole, octopole, and anisotropic overlap potentials on excess thermodynamic properties in liquid mixtures were investigated.
Journal ArticleDOI
Density functional theory for the freezing of Lennard-Jones binary mixtures
Steven W. Rick,A. D. J. Haymet +1 more
TL;DR: In this paper, the density functional theory of freezing is used to study the freezing of binary Lennard-Jones mixtures, including models of real binary mixtures of argon, krypton, and methane.
Journal ArticleDOI
Molecular dynamics studies of Lennard-Jones liquid mixtures. V. Local composition in several kinds of equimolar mixtures with different combining rule
Koichiro Nakanishi,Kazuo Toukubo +1 more
TL;DR: Local fractions of two components around each kind of central particle have been calculated for the purpose of obtaining detailed structural information on binary model mixtures from molecular dynamics data for three equimolar mixtures of Lennard-Jones fluids with different combining rules for the energy parameter.
References
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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
The Statistical Mechanical Theory of Solutions. I
John G. Kirkwood,Frank P. Buff +1 more
TL;DR: In this article, a general statistical mechanical theory of solutions is developed with the aid of the theory of composition fluctuations in the grand canonical ensemble, where the derivatives of the chemical potentials and osmotic pressure with respect to concentrations, the partial molar volumes, and compressibility may be expressed in terms of integrals of the radial distribution functions of the several types of molecular pairs present in the solution.
Book
An introduction to the liquid state
TL;DR: The Pair Theory of Liquids - Equilibrium Properties is illustrated with examples of interatomic and intermolecular interactions as well as a model of the Dynamic Structure.
Journal ArticleDOI
Optimized Cluster Expansions for Classical Fluids. I. General Theory and Variational Formulation of the Mean Spherical Model and Hard Sphere Percus‐Yevick Equations
Hans C. Andersen,David Chandler +1 more
TL;DR: In this article, a variational formulation of the mean spherical model and hard sphere Percus-Yevick equations for the pair correlation functions of multicomponent fluids is presented.