Demixing, surface nematization, and competing adsorption in binary mixtures of hard rods and hard spheres under confinement

作者：Wu, Liang^*; Malijevsky, Alexandr; Avendano, Carlos; Mueller, Erich A.; Jackson, George

来源：Journal of Chemical Physics, 2018, 148(16): 164701.

DOI：10.1063/1.5020002

• NEMATIC LIQUID-CRYSTAL
• MONTE-CARLO-SIMULATION
• PHASE-BEHAVIOR
• MOLECULAR SIMULATION
• COMPUTER-SIMULATION
• CAPILLARY NEMATIZATION
• INTERFACIAL PROPERTIES
• COMPLEX STRUCTURES
• WALL INTERFACE
• SMECTIC PHASE

A molecular simulation study of binary mixtures of hard spherocylinders (HSCs) and hard spheres (HSs) confined between two structureless hard walls is presented. The principal aim of the work is to understand the effect of the presence of hard spheres on the entropically driven surface nematization of hard rod-like particles at surfaces. The mixtures are studied using a constant normal-pressure Monte Carlo algorithm. The surface adsorption at different compositions is examined in detail. At moderate hard-sphere concentrations, preferential adsorption of the spheres at the wall is found. However, at moderate to high pressure (density), we observe a crossover in the adsorption behavior with nematic layers of the rods forming at the walls leading to local demixing of the system. The presence of the spherical particles is seen to destabilize the surface nematization of the rods, and the degree of demixing increases on increasing the hard-sphere concentration.

• 出版日期2018-4-28
• 单位北京化工大学; 上海交通大学