Computational Characterisation of Mesogenes Containing Carbohydrate- and Cyclitol-Based Building Blocks

This book summarises different approaches to investigate carbohydrate-based liquid crystals by means of computer simulations. Liquid crystals play an important role in various use cases like display technology, nanosciences, pharmacology and cosmetics. Sugar-based mesogens exhibit, beside their biodegradability and structural diversity, interesting mesophases. The relations between molecular properties and supramolecular phase structures in sugar mesogens are not yet sufficiently understood and predictions of structure-property-relationships are often not yet possible. Especially, the influence of hydrogen bond networks is of major importance and has not been investigated for thermotropic liquid crystals with computational chemistry methods. Two model systems will be introduced and experiments and results presented to reproduce experimentally derived data. The influence of polar moieties will be explained and the effect of enantiopure as well as racemic mixtures of liquid crytal systems on the phase formation elucidated.