Orientational properties of the HGO system in a slit geometry in two-dimensional and three-dimensional case from Monte Carlo simulations and Onsager theory revisited

Agnieszka Chrzanowska
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Abstract

A problem of the orientational and density structure properties of a confined three-dimensional (3D) and two-dimensional (2D) Hard Gausssian Overlap (HGO) ellipsoids has been revisited using the Onsager-type second virial approximation of Density Functional Theory (DFT) and constant-pressure Monte-Carlo (MC) simulations. At the walls the asssumed particles in 3D are forced to exhibit planar alignment. In the nematic as well as in the smectic regime particles situated apart from the walls attain homeotropic arrangement. This unusual bistable rearrangement is named as the eigenvalue exchange problem of the order parameter tensor. At the same time a bistable arrangement is not observed in the two-dimensional case of the same system. Comparison of the DFT theory and MC simulation results has been given. Whereas comparison of the orientational properties obtained from MC simulations and DFT theory is reasonable for a large range of densities, it does not concern the density profiles. In denser systems differences become larger. It occurred, however, that by manipulating degree of penetrability of the particles at the walls one can influence the surfacial density which improves comparison. A discussion upon the problem what factors promote simultaneous existence of planar and homeotropic arrangement in a confinement has been provided.
从蒙特卡罗模拟和昂萨格理论重新审视狭缝几何中 HGO 系统在二维和三维情况下的方向特性
利用密度泛函理论(DFT)的昂萨格型第二维里亚近似和恒压蒙特卡洛(MC)模拟,重新探讨了一个封闭的三维(3D)和二维(2D)硬高斯重叠(HGO)椭球体的定向和密度结构特性问题。在壁面上,假定的三维粒子被强化为平面排列。这种不寻常的双稳态重排被称为阶次参数张量的特征值交换问题。这种不寻常的双稳态重排被命名为阶参量张量的特征值交换问题。比较了 DFT 理论和 MC 模拟结果。虽然通过 MC 模拟和 DFT 理论得到的方向特性的比较在很大的密度范围内是合理的,但这并不涉及密度曲线。在密度更大的体系中,两者的差异会变得更大。不过,通过调节颗粒在壁面上的可穿透性,可以影响表面密度,从而改善比较结果。我们还讨论了哪些因素可以促进在约束中同时存在平面和各向同性排列的问题。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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