Sitta Christoph E, Smallenburg Frank, Wittkowski Raphael, Löwen Hartmut
Institut für Theoretische Physik II: Weiche Materie, Heinrich-Heine-Universität Düsseldorf, D-40225 Düsseldorf, Germany.
Phys Chem Chem Phys. 2018 Feb 14;20(7):5285-5294. doi: 10.1039/c7cp07026h.
Using the classical density functional theory of freezing and Monte Carlo computer simulations, we explore the liquid-crystalline phase behavior of hard rectangles on flat and cylindrical manifolds. Moreover, we study the effect of a static external field which couples to the rectangles' orientations, aligning them towards a preferred direction. In the flat and field-free case, the bulk phase diagram involves stable isotropic, nematic, tetratic, and smectic phases depending on the aspect ratio and number density of the particles. The external field shifts the transition curves significantly and generates a binematic phase at the expense of the tetratic phase. On a cylindrical manifold, we observe tilted smectic-like order, as obtained by wrapping a smectic layer around a cylinder. We find in general good agreement between our density functional calculations and particle-resolved computer simulations and mention possible setups to verify our predictions in experiments.
利用经典的冻结密度泛函理论和蒙特卡罗计算机模拟,我们研究了硬矩形在平面和圆柱流形上的液晶相行为。此外,我们还研究了一个与矩形取向耦合的静态外场的影响,该外场使矩形朝着一个优选方向排列。在无外场的平面情况下,根据粒子的纵横比和数密度,体相图包含稳定的各向同性相、向列相、四方相和近晶相。外场显著地移动了转变曲线,并以四方相为代价产生了双轴相。在圆柱流形上,我们观察到了类似倾斜近晶相的有序结构,这是通过将近晶层包裹在圆柱上得到的。我们发现,我们的密度泛函计算与粒子分辨计算机模拟总体上吻合良好,并提及了在实验中验证我们预测的可能设置。