Computer Simulation Studies of Anisotropic Systems XVI. The Smectic E-Smectic B Transition

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Abstract
We have investigated the smectic E-smectic B transition with the aid of a model smectogen whose properties have been calculated using the Monte Carlo technique of computer simulation. The lath-like mesogenic molecules are defined to lie in a plane with their centres on a triangular lattice and with their long axes orthogonal to the smectic layer. The quadrupolar interaction, restricted to nearest neighbours, is assumed to be responsible for the herring-bone arrangement of the molecular short axes, characteristic of the smectic E phase. The computer simulations have been employed to evaluate both thermodynamic and structural parameters as a function of temperature. The model smectogen is found to exhibit a continuous transition at which the long range herring-bone structure of the smectic E phase is destroyed only to be replaced by the analogous short range structure of the smectic B. Where possible the results simulated for the model smectogen are compared with the behaviour of real mesogens and the predictions of molecular field theories for the transition. In particular, contact is made with X-ray diffraction studies of the two phases by using optical techniques to generate the diffraction patterns associated with configurations produced by the simulation. The model is found to be in good accord with experiment but the molecular field prediction of the smectic E-smectic B transition temperature is shown to be poor.