In silico study of liquid crystalline phases formed by bent-shaped molecules with excluded volume type interactions

What impact does the mesogens' shape have on the formation of the liquid crystalline phase? Using Monte Carlo and molecular dynamics simulations we numerically studied a liquid composed of achiral, bent-shaped molecules built of tangent spheres. The system is known to spontaneously break mirror symmetry, as it forms a macroscopically chiral, twist-bend nematic phase [Phys. Rev. Lett. 115, 147801 (2015)]. We examined a full phase diagram by altering the molecules' curvature along with pack-ing fractions and observed several phases characterized by the orientational and/or translational ordering of molecules. Apart from conventional nematic, smectic A, and the aforementioned twist-bend nematic phase, we identified splay-bend smectic phase. For large densities and strongly curved molecules, another smectic phase emerged, where the polarization vector rotates within a single smectic layer. (c) 2022 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http:// creativecommons.org/licenses/by/4.0/).

Automated summary

The impact of mesogens' shape on the formation of the liquid crystalline phase was studied through Monte Carlo and molecular dynamics simulations. The results showed that the curvature and density of the molecules have a significant influence on the formation of different liquid crystalline phases.