Virial coefficients and equation of state of the penetrable sphere model.
Virial coefficients and equation of state of the penetrable sphere model.
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DOI：
10.1039/b917204a
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发表时间：
2010
期刊：
影响因子：
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通讯作者：
Linda Viererblová;J. Kolafa;S. Labík;A. Malijevský
中科院分区：
文献类型：
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作者：
Linda Viererblová;J. Kolafa;S. Labík;A. Malijevský
本文利用维里展开、分子动力学模拟和Ornstein-Zernike积分方程研究了流体相的可穿透球（又称方丘）模型。直到B（8）的维里系数表示为波尔兹曼因子中的多项式，系数通过蒙特卡罗积分计算。通过分子动力学模拟获得了压力和内能的新数据，并注意到有限尺寸误差和Andersen恒温器的性质。的数据和维里系数相关的亥姆霍兹自由能的公式。我们还提出了一个新的封闭的Ornstein-Zernike方程和测试其他几个封闭。
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.