The application of density functional theory and the generalized mean spherical approximation to double layers containing strongly coupled ions

2002 ◽  
Vol 14 (46) ◽  
pp. 11945-11954 ◽  
Author(s):  
Dezso Boda ◽  
Douglas Henderson ◽  
Luis Mier y Teran ◽  
Stefan Soko owski
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Double Layers ◽  
Spherical Approximation ◽  
Mean Spherical Approximation ◽  
Functional Theory ◽  
Strongly Coupled ◽  
Generalized Mean

DENSITY FUNCTIONAL THEORY AND FREEZING OF HARD SPHERES, BEYOND THE PERCUS–YEVICK APPROXIMATION

2007 ◽  
Vol 21 (07) ◽  
pp. 1089-1098 ◽  
Author(s):  
M. MORADI ◽  
A. RAZEGHIZADEH
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Structure Factor ◽  
Hard Sphere ◽  
Density Functional ◽  
Hard Spheres ◽  
Spherical Approximation ◽  
Mean Spherical Approximation ◽  
Functional Theory ◽  
Weighted Density Approximation

The density functional theory for the freezing hard spheres is studied. We use a variety of the hard sphere direct correlation functions (DCFs) such as the one introduced by Roth et al. [J. Phys. Condens. Matter14, 12063 (2002)]; we call it RELK DCF, a new hard sphere DCF developed here by a combination of the RELK and the Percus–Yevick DCFs, and finally the generalized mean spherical approximation (GMSA). The structure factor, the freezing, and order parameters are calculated using these DCFs. The structure factor obtained by the new DCF is in good agreement with the Monte Carlo simulation. The best result for the freezing parameters in comparison with the Monte Carlo simulations is obtained by using our new expression for the DCF. Finally we obtain the Helmholtz free energy of the hard sphere FCC crystals using modified weighted density approximation (MWDA), and again the best results are obtained by using the new expression for the hard sphere DCF.

Solvation force in a hard-sphere fluid

1999 ◽  
Vol 77 (8) ◽  
pp. 585-590 ◽  
Author(s):  
M Moradi ◽  
M Kavosh Tehrani
Keyword(s):  
Correlation Function ◽  
Hard Sphere ◽  
Hard Core ◽  
Spherical Approximation ◽  
Mean Spherical Approximation ◽  
Direct Correlation Function ◽  
Functional Theory ◽  
Hard Sphere Fluid ◽  
Generalized Mean ◽  
Simulation Results

The solvation force in a hard-sphere fluid is obtained by the denisty functional theory proposed by Rickayzen and Augousti. The direct correlation function (DCF) with the tail introduced by Tang and Lu is used. This DCF (hereafter TL DCF ) is postulated to hold the Yukawa form outside the hard core; and the generalized mean spherical approximation (GMSA) approach has been applied. The results are compared with those obtained by using the Percus-Yevick (PY) DCF. These results are also compared with those of Monte Carlo simulations. At low densities and fairly high densities the results are in agreement. But at high densities there is more oscillation in the solvation force obtained by using TL DCF in comparison with the PY DCF. There are no simulation results at high densities to be compared with these results.PACS No. 61.20

Sign in / Sign up

Export Citation Format

Share Document