Multipolar electrolyte solution models. I. Computer simulation of the charged and dipolar hard sphere mixture

1990 ◽  
Vol 93 (3) ◽  
pp. 2004-2015 ◽  
Author(s):  
John Eggebrecht ◽  
Pelin Ozler
Keyword(s):  
Computer Simulation ◽  
Electrolyte Solution ◽  
Hard Sphere ◽  
Solution Models

Theory and computer simulation of hard-sphere site models of ring molecules

1994 ◽  
Vol 81 (4) ◽  
pp. 801-811 ◽  
Author(s):  
Richard P. Sear ◽  
George Jackson
Keyword(s):  
Computer Simulation ◽  
Hard Sphere ◽  
Ring Molecules

Dependence of Collision Frequency on Distance between Two Hard-sphere Particles Estimated by Computer Simulation

2003 ◽  
Vol 19 (11) ◽  
pp. 1081-1084
Author(s):  
Sun Zhi-Wei ◽  
◽  
Zhu Ru-Zeng ◽  
Li Yin-Mei ◽  
Xu Sheng-Hua ◽  
...  
Keyword(s):  
Computer Simulation ◽  
Hard Sphere ◽  
Collision Frequency

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.

Computer simulation of the chemical potentials of fused hard sphere diatomic fluids

1995 ◽  
Vol 247 (3) ◽  
pp. 227-231 ◽  
Author(s):  
S. Labík ◽  
V. Jirásek ◽  
A. Malijevský ◽  
W.R. Smith
Keyword(s):  
Computer Simulation ◽  
Hard Sphere ◽  
Chemical Potentials
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