Numerical Solutions of the Percus–Yevick Equation for the Lennard-Jones (6–12) and Hard-Sphere Potentials
- 1 April 1970
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 52 (7), 3315-3323
- https://doi.org/10.1063/1.1673491
Abstract
Numerical solutions of the Percus–Yevick equation for the Lennard‐Jones (6–12) potential are presented largely for high densities and the liquid region in a form particularly useful to workers who have access only to small computers which cannot be used for solving the PY equation. The solutions, given in a form suitable for calculating either the radial distribution functions or direct correlation functions, are deposited with the National Auxiliary Publications Service (Document No. NAPS‐00720). A table of densities and temperatures at which the PY solutions are available is given. Energies and pressures, including the compressibility pressure for temperatures below the critical, are also tabulated and comparisons are made with molecular dynamics results. Solutions for the hard‐sphere potential are also presented completing the tables of Throop and Bearman [J. Chem. Phys. 43, 2408 (1965)] for large intermolecular separations.Keywords
This publication has 21 references indexed in Scilit:
- Accuracy of Numerical Solutions of the Percus–Yevick EquationThe Journal of Chemical Physics, 1969
- Elementary Description of the Equation of State of a Simple FluidThe Journal of Chemical Physics, 1968
- The equation of state of simple liquidsJournal of Chemical Education, 1968
- On the theory of classical fluids VIPhysica, 1967
- Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones MoleculesPhysical Review B, 1967
- Structure of Liquids. IV. Direct Correlation Functions of Liquid ArgonThe Journal of Chemical Physics, 1967
- Structure of liquids. Part 7.—Determination of intermolecular potential functions and correlation functions in fluid argon by X-ray diffraction techniquesDiscussions of the Faraday Society, 1967
- Etude des equations de percus et yevick, d'hyperchaine et de born et green dans le cas des fluides classiquesPhysica, 1966
- Radial Distribution Functions of Liquid KryptonPhysical Review B, 1964
- Radial Distribution Functions of Fluid ArgonPhysical Review B, 1964