The structure of hard spherocylinder fluids
作者:
Farida Ghazi,
Maurice Rigby,
期刊:
Molecular Physics
(Taylor Available online 1987)
卷期:
Volume 62,
issue 5
页码: 1103-1110
ISSN:0026-8976
年代: 1987
DOI:10.1080/00268978700102821
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Monte Carlo computer simulations of hard spherocylinder fluids have been used to study a representation of the pair distribution function of non-spherical molecules in which the separation variable is a function of the relative orientation of the molecules. This approach was introduced by Kabadi and Steele in an investigation of molecules interacting through a gaussian overlap potential model, and it was found that spherical harmonic expansions of this pdf had greatly improved convergence properties. Similarly good convergence is found also for hard spherocylinders and the method offers the possibility of providing a reliable, accurate and economical representation of the structure of such fluids.
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