Can nematic transitions be predicted by atomistic simulations? A computational study of the odd even effect

Predicting transition temperatures: The transition temperature, the key quantity for liquid crystals, has until now never been accurately predicted by computer simulation. The authors describe accurate predictions (within 15 K) of the nematic-isotropic transition temperature for a liquid crystal, starting from just the molecular structure, which show that a new level of predictive capability has now been reached. The picture shows typical equilibrium snapshots for the n = 0 homologue of 4-(4′-cyanobenzylidene) aminocinnamate in the nematic phase.