Experimental activity coefficients in aqueous mixed solutions of KCl and KF at 25 °C compared to Monte Carlo simulations and mean spherical approximation calculations

1989 ◽  
Vol 85 (9) ◽  
pp. 2649 ◽  
Author(s):  
Torben S. Sørensen ◽  
Jørgen B. Jensen ◽  
Peter Sloth
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Activity Coefficients ◽  
Spherical Approximation ◽  
Mean Spherical Approximation ◽  
Experimental Activity ◽  
Mixed Solutions

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.

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