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.
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Glaser et al. (1995) studied this question.
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