Articles & Issues

Language: English

Conflict of Interest: In relation to this article, we declare that there is no conflict of interest.

Publication history: Received June 24, 2004
Accepted October 24, 2004

This is an Open-Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/bync/3.0) which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.

All issues

A Simplified Expression for the Hard-Sphere Dimer Fluid Radial Distribution Function

Jichul An Hwayong Kim^†

School of Chemical Engineering & Institute of Chemical Processes, Seoul National University, Seoul 151-742, Korea

Korean Journal of Chemical Engineering, January 2005, 22(1), 103-107(5), 10.1007/BF02701470

Download PDF

Abstract

Recently, in our laboratory a closed form expression for the correlation function of the hard-sphere dimer fluid obtained from Wertheims multidensity Ornstein-Zernike integral equation theory with Percus-Yevick approximation was presented by Kim et al. [2001]. However, it is difficult to apply its expression to perturbation theory and vapor-liquid equilibria calculations, since it is of very complex form. In this work, we present a simplified expression for the first shell of the radial distribution function (RDF) of the hard-sphere dimer fluid using a series expansion of the analytical expression. The expansion is carried out in terms of both the packing fraction and the radial distance. Expressions are also obtained for the coordination number and its first and second derivatives as functions of radial distance and packing fraction. These expressions, which are useful in perturbation theory, are simpler to use than those obtained from the starting equation, while giving good agreement with the original expression results. Then we present an simplified equation of state for the square-well dimer fluid of variable well width ( λ) based on Barker-Henderson perturbation theory using its expression for the radial distribution function of the hard-sphere dimer fluid, and test its expression with NVT and Gibbs ensemble Monte Carlo simulation data [Kim et al., 2001].

Keywords

Hard Sphere Dimer Perturbation Theory Simplified Form Radial Distribution Function Integral

References

Baxter RJ, Aust. J. Physiother., 21, 563 (1968)
Baxter RJ, J. Chem. Phys., 49, 2770 (1968)
Chang J, Sandler SI, Mol. Phys., 81, 745 (1994)
Chang J, Sandler SI, Mol. Phys., 81, 735 (1994)
Chang JE, Sandler SI, J. Chem. Phys., 102(1), 437 (1995)
Chang J, Sandler SI, J. Chem. Phys., 103(8), 3196 (1995)
Chang J, Kim H, Korean J. Chem. Eng., 17, 52 (1998)
Chang J, Kim H, Mol. Phys., 96, 1789 (1999)
Chiew YC, J. Chem. Phys., 93, 5067 (1990)
Chiew YC, Mol. Phys., 73, 359 (1991)
Kalyuzhnyi YV, Lin CT, Stell GJ, Chem. Phys., 106, 1940 (1997)
Kim S, Chang J, Kim H, Mol. Phys., 99, 1033 (2001)
Kim S, Chang J, Kim H, Mol. Phys., 99, 1023 (2001)
Smith WR, Henderson D, Mol. Phys., 19, 411 (1970)
Tang YP, Lu BC, J. Chem. Phys., 99(12), 9828 (1993)
Tang YP, Lu BC, J. Chem. Phys., 100(4), 3079 (1994)
Tang YP, Lu BC, J. Chem. Phys., 105(18), 8262 (1996)
Thiele EJ, J. Chem. Phys., 39, 474 (1964)
Throop GJ, Bearman RJ, J. Chem. Phys., 42, 2408 (1965)
Wertheim MS, Phys. Rev. Lett., 10, 321 (1963)
Wertheim MS, J. Stat. Phys., 35, 19 (1984)
Wertheim MS, J. Stat. Phys., 42, 459 (1986)
Yeom MS, Chang J, Kim H, Korean J. Chem. Eng., 17(1), 52 (2000)
Yethiraj A, Hall CK, Honnell KG, J. Chem. Phys., 93, 4453 (1990)
Yethiraj A, Hall CK, Honnell KG, J. Chem. Phys., 96, 797 (1992)