Williams S R, Philipse A P
Van 't Hoff Laboratory for Physical and Colloid Chemistry, Debye Institute, University of Utrecht, Padualaan 8, 3508 TB Utrecht, The Netherlands.
Phys Rev E Stat Nonlin Soft Matter Phys. 2003 May;67(5 Pt 1):051301. doi: 10.1103/PhysRevE.67.051301. Epub 2003 May 7.
We introduce a simulation technique for creating dense random packings of hard particles. The technique is particularly suited to handle particles of different shapes. Dense amorphous packings of spheres have been formed, which are consistent with the existing work on random sphere packings. Packings of spherocylinders have also been simulated out to the large aspect ratio of alpha=160.0. Our method packs randomly oriented spherocylinders to densities that reproduce experimental results on anisotropic powders and colloids very well. Interestingly, the highest packing density of phi=0.70 is achieved for very short spherocylinders rather than spheres. This suggests that slightly changing the shapes of the particles forming a hard sphere glass could cause it to melt. Comparisons between the equilibrium phase diagram for hard spherocylinders and the densest possible amorphous packings have interesting implications on the crystallization of spherocylinders as a function of aspect ratio.
我们介绍了一种用于创建硬颗粒密集随机堆积的模拟技术。该技术特别适合处理不同形状的颗粒。已经形成了球体的致密无定形堆积,这与现有的随机球体堆积研究工作一致。还模拟了长径比高达α = 160.0的球柱体堆积。我们的方法将随机取向的球柱体堆积到能够很好地重现各向异性粉末和胶体实验结果的密度。有趣的是,对于非常短的球柱体而非球体,实现了最高堆积密度φ = 0.70。这表明,稍微改变形成硬球玻璃的颗粒形状可能会导致其熔化。硬球柱体的平衡相图与最致密无定形堆积之间的比较,对于球柱体作为长径比函数的结晶具有有趣的启示。