Wittmann René, Mecke Klaus
Institut für Theoretische Physik, Universität Erlangen-Nürnberg, Staudtstr. 7, D-91058 Erlangen, Germany.
J Chem Phys. 2014 Mar 14;140(10):104703. doi: 10.1063/1.4867277.
A fluid constituted of hard spherocylinders is studied using a density functional theory for non-spherical hard particles, which can be written as a function of weighted densities. This is based on an extended deconvolution of the Mayer f-function for arbitrarily shaped convex hard bodies in tensorial weight functions, which depend each only on the shape and orientation of a single particle. In the course of an examination of the isotropic-nematic interface at coexistence the functional is applied to anisotropic and inhomogeneous problems for the first time. We find good qualitative agreement with other theoretical predictions and also with Monte Carlo simulations.
使用针对非球形硬颗粒的密度泛函理论研究了由硬球柱体构成的流体，该理论可写成加权密度的函数。这基于张量权重函数中任意形状凸硬体的迈耶f函数的扩展反卷积，每个权重函数仅取决于单个粒子的形状和取向。在共存时对各向同性-向列相界面的研究过程中，该泛函首次应用于各向异性和非均匀问题。我们发现与其他理论预测以及蒙特卡罗模拟在定性上有很好的一致性。
