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

P Kubala and W Tomczyk and M Ciesla, JOURNAL OF MOLECULAR LIQUIDS, 367, 120156 (2022).

DOI: 10.1016/j.molliq.2022.120156

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://

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