Bates Martin A, Dennison Matthew, Masters Andrew
Department of Chemistry, University of York, Heslington, York YO10 5DD, United Kingdom.
J Chem Phys. 2008 Aug 21;129(7):074901. doi: 10.1063/1.2969765.
Monte Carlo simulations are used to map out the complete phase diagram of hard body UFO systems, in which the particles are composed of a concentric sphere and thin disk. The equation of state and phase behavior are determined for a range of relative sizes of the sphere and disk. We show that for relatively large disks, nematic and solid phases are observed in addition to the isotropic fluid. For small disks, two different solid phases exist. For intermediate sizes, only a disordered fluid phase is observed. The positional and orientational structure of the various phases are examined. We also compare the equations of state and the nematic-isotropic coexistence densities with those predicted by an extended Onsager theory using virial coefficients up to B(8).
蒙特卡罗模拟用于绘制硬体不明飞行物系统的完整相图，其中粒子由同心球和薄盘组成。针对一系列球和盘的相对尺寸，确定了状态方程和相行为。我们表明，对于相对较大的盘，除了各向同性流体之外，还观察到向列相和固相。对于小盘，存在两种不同的固相。对于中等尺寸，仅观察到无序流体相。研究了各相的位置和取向结构。我们还将状态方程以及向列相 - 各向同性共存密度与使用高达B(8)的维里系数的扩展昂萨格理论预测的结果进行了比较。
