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Solution of the Percus-Yevick Equation for Hard Spherocylinders: II. Dependence of the Pair Correlation Function on the Elongation

 

作者: P. Sevilla,   S. Lago,   P. Padilla,  

 

期刊: Physics and Chemistry of Liquids  (Taylor Available online 1991)
卷期: Volume 22, issue 4  

页码: 217-233

 

ISSN:0031-9104

 

年代: 1991

 

DOI:10.1080/00319109108030624

 

出版商: Taylor & Francis Group

 

关键词: Monte Carlo simulations;direct correlation function

 

数据来源: Taylor

 

摘要:

The Percus-Yevick integral equation has been solved for hard spherocylinders, using an algorithm introduced in a previous paper. The pair correlation function (PCF) and the direct correlation function have been obtained and the dependence of these functions on the elongation as well on the numerical density is presented. Some of the spherical harmonic coefficients corresponding to the PCF are also shown and compared with Monte Carlo simulations. The best agreement is obtained for intermediate elongations, corresponding to molecules such as Cl2and for the first harmonic coefficient. The variation of the PCF of selected orientations with density is similar to that of hard spheres. Nevertheless, the variation for each orientation with elongation is more complicated trending to the hard sphere limit in different ways.

 

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