Density functional for anisotropic fluids

被引:45
作者
Cinacchi, G [1 ]
Schmid, F
机构
[1] Univ Pisa, Dipartimento Chim, I-56126 Pisa, Italy
[2] Univ Bielefeld, Fak Phys, D-33501 Bielefeld, Germany
关键词
D O I
10.1088/0953-8984/14/46/323
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We propose a density functional for anisotropic fluids of hard body particles. it interpolates between the well established geometrically based Rosenfeld functional for hard spheres and the Onsager functional for elongated rods. We test the new approach by calculating the location of the nematic-isotropic transition in systems of hard spherocylinders and hard ellipsoids. The results are compared with existing simulation data. Our functional predicts the location of the transition much more accurately than the Onsager functional, and almost as well as the theory by Parsons and Lee. We argue that it might be suited to study inhomogeneous systems.
引用
收藏
页码:12223 / 12234
页数:12
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