Relationship between the Size of Bent-Shaped Molecules and Mesophase Formation: A Computational Study

Mesogenic properties arise from the right conditions imposed by the molecular structure of molecules. Knowledge of how, for example, alterations in molecules length-to-width ratio affect mesophase emergence is of crucial importance. Motivated by ongoing research on the nature of the twist-bend nematic phase and its structural characteristics, we conducted Monte Carlo simulations of bent-shaped molecules represented as a rigid set of n hard tangent spheres evenly attached along the arc. With a fixed bend angle, we have identified a set of mesophases in the domain of variable n and packing fraction η, among which are twist-bend nematic, splay-bend smectic, and type 1 columnar banana phase─for the first time being reported in a computational study.