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Virial coefficients and equation of state of the penetrable sphere model
被引:8
|作者:
Viererblova, Linda
[1
]
Kolafa, Jiri
[1
]
Labik, Stanislav
[1
]
Malijevsky, Anatol
[1
]
机构:
[1] Inst Chem Technol, Dept Phys Chem, CR-16628 Prague 6, Czech Republic
关键词:
BRIDGE FUNCTION;
HARD-SPHERES;
INTEGRAL-EQUATION;
HIGH-DENSITY;
FLUIDS;
TRANSITIONS;
SIMULATION;
D O I:
10.1039/b917204a
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
We study the penetrable sphere (alias square mound) model in the fluid phase by means of the virial expansion, molecular dynamics simulations, and Ornstein-Zernike integral equation. The virial coefficients up to B-8 are expressed as polynomials in the Boltzmann factor with the coefficients calculated by a Monte Carlo integration. New data for pressure and internal energy are obtained by molecular dynamics simulations with attention paid to finite-size errors and properties of the Andersen thermostat. The data and virial coefficients are correlated by a formula for the Helmholtz free energy. We also propose a new closure for the Ornstein-Zernike equation and test several other closures.
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页码:254 / 262
页数:9
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