Effects of molecular elongation on liquid crystalline phase behaviour: isotropic–nematic transition

We present the density-functional approach to study the isotropic–nematic transitions and calculate the values of freezing parameters of the Gay–Berne liquid crystal model, concentrating on the effects of varying the molecular elongation, x0. For this, we have solved the Percus–Yevick integral equation theory to calculate the pair-correlation functions of a fluid the molecules of which interact via a Gay–Berne pair potential. These results have been used in the density-functional theory as an input to locate the isotropic–nematic transition and calculate freezing parameters for a range of length-to-width parameters 3.0 x0 4.0 at reduced temperatures 0.95 and 1.25. We observed that as x0 is increased, the isotropic–nematic transition is seen to move to lower density at a given temperature. We find that the density-functional theory is good to study the freezing transitions in such fluids. We have also compared our results with computer simulation results wherever they are available.