González-Martínez Aurora D, Chávez-Rojo Marco A, Sambriski Edward J, Moreno-Razo José A
Departamento de Física, Universidad Autónoma Metropolitana-Iztapalapa Avenida San Rafael Atlixco No. 186, Colonia Vicentina, Delegación Iztapalapa Mexico City 09340 Mexico
Facultad de Ciencias Químicas, Universidad Autónoma de Chihuahua Circuito Universitario #1 s/n, Nuevo Campus Universitario Chihuahua Chihuahua 31000 Mexico.
RSC Adv. 2019 Oct 17;9(57):33413-33427. doi: 10.1039/c9ra05377h. eCollection 2019 Oct 15.
Interactions between colloidal inclusions dispersed in a nematic discotic liquid-crystalline solvent were investigated for different solute-solvent coupling conditions. The solvent was treated at the level of Gay-Berne discogens. Colloidal inclusions were coupled to the solvent with a generalized sphere-ellipsoid interaction potential. Energy strengths were varied to promote either homeotropic or planar mesogenic anchoring. Colloid-colloid interactions were modeled using a soft, excluded-volume contribution. Single-colloid and colloid-pair samples were evolved with Molecular Dynamics simulations. Equilibrium trajectories were used to characterize structural and dynamical properties of topological defects arising in the mesomorphic phase due to colloidal inclusions. Boojums were observed with planar anchoring, whereas Saturn rings were obtained with homeotropic anchoring. The manner in which these topological defects drive colloidal interactions was assessed through a free energy analysis, taking into account the relative orientation between a colloidal dyad and the nematic-field director. The dynamical behavior of defects was qualitatively surveyed from equilibrium trajectories borne from computer simulations.
针对不同的溶质 - 溶剂耦合条件,研究了分散在向列型盘状液晶溶剂中的胶体包裹体之间的相互作用。溶剂在盖 - 伯恩盘状分子的层面上进行处理。胶体包裹体通过广义的球 - 椭球相互作用势与溶剂耦合。改变能量强度以促进垂直或平面介晶锚定。使用软的排除体积贡献对胶体 - 胶体相互作用进行建模。通过分子动力学模拟演化单胶体和胶体对样品。平衡轨迹用于表征由于胶体包裹体而在介晶相中产生的拓扑缺陷的结构和动力学性质。在平面锚定下观察到了“布居姆”(boojums),而在垂直锚定下获得了“土星环”(Saturn rings)。通过自由能分析评估了这些拓扑缺陷驱动胶体相互作用的方式,其中考虑了胶体二元组与向列场指向矢之间的相对取向。从计算机模拟得到的平衡轨迹对缺陷的动力学行为进行了定性研究。