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关于 Lennard-Jones 系统的维里展开收敛曲线。

Regarding convergence curve of virial expansion for the Lennard-Jones system.

作者信息

Apfelbaum E M, Vorob'ev V S, Martynov G A

机构信息

Joint Institute for High Temperatures, RAS, Izhorskay 13/19, 125412 Moscow, Russia.

出版信息

J Chem Phys. 2007 Aug 14;127(6):064507. doi: 10.1063/1.2754272.

Abstract

We calculate the convergence curve of the virial expansion for a Lennard-Jones system in the density-temperature plane using the approximate method based on the density expansion of the Ornstein-Zernike equation and the condition of thermodynamic consistency [J. Chem. Phys. 106, 6095 (1997)]. At subcritical temperatures, this curve is close to the binodal. At supercritical temperatures, the curve does not coincide with the freezing curve. In the latter case, the densities along the convergence line are distinctly smaller than the densities corresponding to the condensed state.

摘要

我们使用基于奥恩斯坦-泽尔尼克方程密度展开和热力学一致性条件的近似方法,在密度-温度平面上计算了 Lennard-Jones 系统的维里展开收敛曲线[《化学物理杂志》106, 6095 (1997)]。在亚临界温度下,这条曲线接近双节线。在超临界温度下,该曲线与凝固曲线不重合。在后一种情况下,沿收敛线方向的密度明显小于对应于凝聚态的密度。

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