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

页码：2382 / 2390

页数：9

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