Atomic-detail simulation studies of smectic liquid crystals

We report on large-scale simulation studies of realistic (atomic-detail) models for smectic liquid crystals. Preliminary results obtained for the smectic A phase of TBBA are described in detail. Although significant obstacles must be overcome before atomic-detail simulations can yield reliable quantitative predictions of liquid crystalline properties, our results demonstrate that such simulations can provide valuable insight into the molecular basis of liquid crystalline behavior.