Effect of the attractive interactions on the phase behavior of the Gay–Berne liquid crystal model

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Abstract
We present in this paper a computer simulation study of the phase behavior of the Gay–Berne liquid crystal model. The effect of the anisotropic attractive interactions on stabilizing orientationally ordered phases is analyzed by varying the anisotropy parameter κ′ at fixed values of the molecular elongation parameter κ. Molecular dynamics simulations have been performed at constant density and temperature along several isotherms and approximate transition densities are reported. It is found that, for a given value of the molecular elongation κ=3, smectic order is favored at lower densities as κ′ increases. When κ′ is lowered, the smectic phase is preempted by the nematic phase. As a result, the nematic phase becomes increasingly stable at lower temperatures as κ′ is decreased. Additionally, we have studied the liquid–vapor coexistence region for different values of κ′ by using Gibbs ensemble and Gibbs–Duhem Monte Carlo techniques. We have found evidence of a vapor–isotropic–nematic triple point for κ′=1 and κ′=1.25. For temperatures below this triple point, we have observed nematic–vapor coexistence as is found for many liquid crystals in experiments.