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.
引用
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页码:254 / 262
页数:9
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