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.