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论维里系数与密堆积硬磁盘和硬球之间的关系。

On the relation between virial coefficients and the close-packing of hard disks and hard spheres.

机构信息

Departamento de Física, Universidad de Extremadura, Badajoz, Spain.

出版信息

J Chem Phys. 2011 Feb 28;134(8):084502. doi: 10.1063/1.3558779.

Abstract

The question of whether the known virial coefficients are enough to determine the packing fraction η(∞) at which the fluid equation of state of a hard-sphere fluid diverges is addressed. It is found that the information derived from the direct Padé approximants to the compressibility factor constructed with the virial coefficients is inconclusive. An alternative approach is proposed which makes use of the same virial coefficients and of the equation of state in a form where the packing fraction is explicitly given as a function of the pressure. The results of this approach both for hard-disk and hard-sphere fluids, which can straightforwardly accommodate higher virial coefficients when available, lends support to the conjecture that η(∞) is equal to the maximum packing fraction corresponding to an ordered crystalline structure.

摘要

本文探讨了已知的维里系数是否足以确定硬球流体状态方程发散时的堆积分数η(∞)的问题。研究发现,由维里系数构建的压缩因子直接 Padé 逼近所得到的信息没有定论。本文提出了一种替代方法,该方法利用相同的维里系数和状态方程,其中堆积分数明确表示为压力的函数。对于硬磁盘和硬球流体,该方法的结果可以直接容纳更高的维里系数,这支持了一个假设,即 η(∞)等于对应有序晶体结构的最大堆积分数。

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