Structure and freezing of a fluid of long elongated molecules

Mishra, Pankaj ; Ram, Jokhan ; Singh, Yashwant (2004) Structure and freezing of a fluid of long elongated molecules Journal of Physics: Condensed Matter, 16 (10). pp. 1695-1705. ISSN 0953-8984

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The pair correlation functions of a fluid of long elongated molecules interacting via the Gay-Berne pair potential are calculated using the Percus-Yevick integral equation theory. Numerical accuracy has been examined by considering a large number of spherical harmonic coefficients for each orientation-dependent functions for a system of molecules having a length-to-breadth ratio equal to 4.4 at different densities and temperatures. The pair correlation functions of the isotropic fluid found from the Percus-Yevick theory have been used in the density-functional theory to locate the isotropic-nematic, isotropic-smectic A and nematic-smectic A transitions. It is found that at low temperatures the fluid freezes directly into the smectic A phase on increasing the density. The nematic phase is found to stabilize in between the isotropic and smectic A phases only at high temperatures and high densities. The calculated phase diagram is in good qualitative agreement with computer simulation results.

Item Type:Article
Source:Copyright of this article belongs to Institute of Physics.
ID Code:73175
Deposited On:02 Dec 2011 11:03
Last Modified:02 Dec 2011 11:03

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