Generalized mean spherical approximation with internal thermodynamic consistency constraints: An application to hard sphere mixtures

2000 ◽  
Author(s):  
C. Caccamo
Keyword(s):  
Hard Sphere ◽  
Thermodynamic Consistency ◽  
Spherical Approximation ◽  
Mean Spherical Approximation ◽  
Consistency Constraints ◽  
Generalized Mean

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

EQUATION OF STATE AND FREEZING OF GMSA HARD SPHERES

2003 ◽  
Vol 17 (31n32) ◽  
pp. 6057-6065 ◽  
Author(s):  
M. MORADI ◽  
H. SHAHRI
Keyword(s):  
Equation Of State ◽  
Hard Sphere ◽  
Density Functional ◽  
Hard Spheres ◽  
Spherical Approximation ◽  
Mean Spherical Approximation ◽  
Direct Correlation Function ◽  
Generalized Mean ◽  
Simulation Results ◽  
Good Agreement

The modified-weighted-density-functional approximation (MWDA) proposed by Denton and Ashcroft, is applied to study the equation of sate and freezing of the hard spheres using the generalized mean spherical approximation (GMSA) direct correlation function (DCF). Because of the attractive tail in the DCF, the perturbation method similar to that introduced by Yoon and Kim is applied. The free energy, freezing parameters and the equation of state of the hard sphere FCC crystal are obtained. The results are compared with some other previous theories and Monte Carlo simulation. Our results are in good agreement with the simulation results.

MODEL EQUATION OF STATE OF LIQUID C60 BASED ON HARD SPHERE–YUKAWA POTENTIAL

2006 ◽  
Vol 20 (23) ◽  
pp. 3373-3382 ◽  
Author(s):  
M. BAHAA KHEDR
Keyword(s):  
Computer Simulation ◽  
Equation Of State ◽  
Hard Sphere ◽  
Yukawa Potential ◽  
Coexistence Curve ◽  
Critical Parameters ◽  
Spherical Approximation ◽  
Mean Spherical Approximation ◽  
The Fourier Transform ◽  
New Equation

The series mean spherical approximation (SMSA) for the hard sphere–Yukawa (HSYK) fluid is applied to C 60. The energy and range parameters of HSYK potential have been reduced to one parameter by forcing the q→0 limit of the Fourier transform of the potential to be identical to that of the empirical potential of C 60. The new equation of state (EOS) allows us to investigate the liquid–vapor coexistence curve and calculate the thermodynamic properties of liquid C 60. The comparisons with computer simulation results suggest the importance of treating the attractive tail of the potential accurately. The estimated critical parameters Tc=1984.8 K , ρc=0.464 nm -3 and Pc=36.3 bar , which are in good agreement with NVT-Monte Carlo computer simulation predictions. The results are discussed by making reference to previous studies.

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