Density Functional Theory Applied to the Isotropic–Nematic Transition in Modified Gay–Berne Fluid

We have used the density functional theory (DFT) to study the liquid crystalline phase behavior of a system of modified Gay–Berne fluid. An attractive parameter A_p is introduced in the Gay–Berne potential that describes the strength of attractive force relative to its repulsive counterpart between large particles. The first-order DFT is tested for elongated Gay–Berne ellipsoidal molecules with axial ratio x₀ = 4.0 for a set of parameters k′ = 5, μ = 2, υ = 1, and (reduced) temperature T = 1.50 to study the isotropic–nematic (I–N) phase transition. The theory is found to be in fair agreement with existing simulation data and could be applied to study the I–N phase transition; however it has tendency to overestimate the coexistence densities, change in densities and order parameters.