Physical Science International Journal

Finite Element Method for Calculating Closest Approach of Hard Spherocylinder Fluids and the Study of Their Direct Correlation Function

Tooraj Ghaffary *

Department of Physics, Shiraz Branch, Islamic Azad University, Shiraz, Iran

Mohammad Mehdi Gharahbeigi

Young Researchers club, Shiraz Branch, Islamic Azad University, Shiraz, Iran

Fatemeh Farmanesh

Department of Mathematics, Sepidan Branch, Islamic Azad University, Sepidan, Iran

Leila Shahmandi Hounejani

Young Researchers club, Shiraz Branch, Islamic Azad University, Shiraz, Iran

*Author to whom correspondence should be addressed.

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Abstract

We study the direct correlation function (DCF) of a classical fluid of non-spherical molecules. The components of the fluid are hard spherocylinder (SC) molecules. The required homogeneous DCF is obtained by solving Orenstein-Zernike (OZ) integral equation numerically, using the Percus-Yevich (PY) approximation and the procedure proposed by Ram and co-workers. We also obtained the closest approach between two spherocylinders by using two different methods: first, extending the algorithm proposed by Vega and Lago by introducing a new geometry and second, use the finite element procedure. Results are in agreement in two methods. The calculation is performed for various values of packing fractions of the fluid and for the aspect ratios L/D=5.0,10.0. The coefficient expansions of DCF are obtained. The results are in agreement with the other recent works.

 

Keywords: Molecular fluid, direct correlation function, hard spherocylinder

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