Abstract
ABSTRACTWe present a density-functional approach to describe the orientational ordering in a modified Gay–Berne (GB) potential proposed by Qi et al. [Polymer. 2012;53:634–639]. In this potential, an attractive parameter is introduced for describing the strength of attractive force relative to its repulsive counterpart between large particles. The first-order density-functional theory is tested for GB molecules with axial ratio , and the set of parameters , concentrating on the effect of varying temperature. It is observed that as the strength of attractive parameter increases, the isotropic–nematic (I–N) phase coexistence densities and pressure are seen to be shifted towards high densities with increase in temperature. The theory is found to be in good agreement with existing simulation data for the study of I–N phase transition.
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