Department of Physics, University of Fribourg, CH-1700 Fribourg, Switzerland.
Institut für Theoretische Physik II, Weiche Materie, Heinrich-Heine-Universität Düsseldorf, D-40225 Düsseldorf, Germany.
J Chem Phys. 2017 Oct 7;147(13):134908. doi: 10.1063/1.4996131.
A density functional theory for the bulk phase diagram of two-dimensional orientable hard rods is proposed and tested against Monte Carlo computer simulation data. In detail, an explicit density functional is derived from fundamental mixed measure theory and freely minimized numerically for hard discorectangles. The phase diagram, which involves stable isotropic, nematic, smectic, and crystalline phases, is obtained and shows good agreement with the simulation data. Our functional is valid for a multicomponent mixture of hard particles with arbitrary convex shapes and provides a reliable starting point to explore various inhomogeneous situations of two-dimensional hard rods and their Brownian dynamics.
提出了一种二维各向同性硬棒体的体相相图的密度泛函理论，并将其与蒙特卡罗计算机模拟数据进行了对比测试。具体而言，从基本的混合测度理论中推导出一个显式密度泛函，并对硬矩形进行自由数值最小化。得到了涉及稳定各向同性、向列相、近晶相和结晶相的相图，与模拟数据吻合较好。我们的泛函适用于具有任意凸形状的多组分硬粒子混合物，并为探索二维硬棒及其布朗动力学的各种不均匀情况提供了可靠的起点。
