Theoretical approaches to the structural properties of the square-shoulder fluid

被引：7
|
作者：
de Haro, M. Lopez [1 ]
Yuste, S. B. [2 ,3 ]
Santos, A. [2 ,3 ]
机构：
[1] Univ Nacl Autonoma Mexico, Dept Termociencias, Inst Energias Renovables, Temixco, Mexico
[2] Univ Extremadura, Dept Fis, Badajoz, Spain
[3] Univ Extremadura, Inst Computac Cient Avanzada ICCAEx, Badajoz, Spain
来源：
MOLECULAR PHYSICS | 2016年 / 114卷 / 16-17期
关键词：
Radial distribution function; square-shoulder potential; first-order mean spherical approximation; simplified exponential approximation; rational-function approximation; PAIR CORRELATION-FUNCTION; LENNARD-JONES; WELL; EQUATION; TRANSITIONS; SYSTEMS;
D O I：
10.1080/00268976.2016.1154199
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A comparison of simulation results with the prediction of the structural properties of square-shoulder fluids is carried out to assess the performance of three theories: Tang-Lu's first-order mean spherical approximation, the simplified exponential approximation of the latter and the rational-function approximation. These three theoretical developments share the characteristic of being analytical in Laplace space and of reducing in the proper limit to the Percus-Yevick result for the hard-sphere fluid. Overall, the best agreement with the simulation data is obtained with the simplified exponential approximation. [GRAPHICS] .
引用
收藏
页码：2382 / 2390
页数：9
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