Kubala Piotr, Tomczyk Wojciech, Cieśla Michał
Institute of Theoretical Physics, Jagiellonian University, Łojasiewicza 11, 30-348 Kraków, Poland.
Institute of Materials Engineering, Faculty of Science and Technology, University of Silesia, 75 Pułku Piechoty 1A, 41-500 Chorzów, Poland.
J Phys Chem B. 2025 Jul 17;129(28):7361-7371. doi: 10.1021/acs.jpcb.4c08662. Epub 2025 Jul 7.
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 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 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.
介晶性质源于分子结构所施加的适当条件。例如，了解分子长宽比的变化如何影响中间相的出现至关重要。受正在进行的关于扭曲弯曲向列相的性质及其结构特征的研究的推动，我们对表示为沿弧均匀附着的一组刚性硬切球的弯曲分子进行了蒙特卡罗模拟。在固定弯曲角度的情况下，我们在变量和堆积分数η的范围内确定了一组中间相，其中包括扭曲弯曲向列相、展曲弯曲近晶相和1型柱状香蕉相——这是首次在计算研究中报道。
