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Structure and freezing of a fluid of long elongated molecules

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.