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The Structure and Freezing of fluids interacting via the Gay-Berne (n-6) potentials

Ram C. Singh·Jokhan Ram·Yashwant Singh
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Abstract

We have calculated the pair correlation functions of a fluid interacting via the Gay-Berne(n-6) pair potentials using the \PY integral equation theory and have shown how these correlations depend on the value of n which measures the sharpness of the repulsive core of the pair potential. These results have been used in the density-functional theory to locate the freezing transitions of these fluids. We have used two different versions of the theory known as the second-order and the modified weighted density-functional theory and examined the freezing of these fluids for $8 \leq n \leq 30$ and in the reduced temperature range lying between 0.65 and 1.25 into the nematic and the smectic A phases. For none of these cases smectic A phase was found to be stabilized though in some range of temperature for a given $n$ it appeared as a metastable state. We have examined the variation of freezing parameters for the isotropic-nematic transition with temperature and $n$. We have also compared our results with simulation results wherever they are available. While we find that the density-functional theory is good to study the freezing transitions in such fluids the structural parameters found from the \PY theory need to be improved particularly at high temperatures and lower values of $n$.

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Ram C. Singh, Jokhan Ram, Yashwant Singh. 2001-08-28. The Structure and Freezing of fluids interacting via the Gay-Berne (n-6) potentials. https://doi.org/10.1103/physreve.65.031711

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