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球形非均匀硬球的加权密度泛函理论

Weighted density functional theory of spherically inhomogeneous hard spheres.

作者信息

Moradi M, Kavosh Tehrani M

机构信息

Department of Physics, Shiraz University, Shiraz, 71454, Iran.

出版信息

Phys Rev E Stat Nonlin Soft Matter Phys. 2001 Feb;63(2 Pt 1):021202. doi: 10.1103/PhysRevE.63.021202. Epub 2001 Jan 22.

Abstract

The weighted density functional theory of hard sphere fluids proposed by Tarazona is applied to spherically inhomogeneous hard sphere fluids. The density profile of a hard sphere fluid around a hard sphere particle with structureless hard wall and varying radii is obtained. Our results are compared with previously obtained computer simulation with good agreement. We also calculate the density profile of a hard sphere fluid confined to spherical pores. We compare these results with those obtained by Calleja et al., in which both theory and computer simulation are used. In this case the results are also in agreement.

摘要

塔拉佐纳提出的硬球流体加权密度泛函理论被应用于球形非均匀硬球流体。得到了具有无结构硬壁且半径不同的硬球粒子周围硬球流体的密度分布。我们的结果与之前获得的计算机模拟结果进行了比较,吻合度良好。我们还计算了限制在球形孔隙中的硬球流体的密度分布。我们将这些结果与卡列哈等人通过理论和计算机模拟相结合得到的结果进行了比较。在这种情况下,结果也一致。

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