Molecular simulation of model liquid crystals in a strong aligning field

Abstract

We report a computer simulation study of systems of perfectly aligned molecules interacting through the Gay–Berne (GB) potential model for two different values of the molecular anisotropy parameter k, namely 3 and 4.4. The models are appropriate to gauge the effects of strong aligning fields on the thermodynamics and structural properties of thermotropic liquid crystals. According to our results, one of the main effects of the external field is to increase the range of stability of the smectic A phase, which indicates the existence of a strong coupling between orientational and translational order. For the k=3 GB model the smectic phase, which is not stable in the absence of the field, is promoted when the molecules are constrained to be parallel. According to the simulation results, the smectic A-nematic transition is, in general, continuous; however, this transition appears to be first order at low pressure for the k=4.4 GB fluid model.