异质度可控的粒子结构的随机生成
Stochastic Generation of Particle Structures with Controlled Degree of Heterogeneity
摘要：
最近开发的空隙膨胀法（VEM）允许在很宽的体积分数范围内的球形颗粒的多孔填料的有效生成。该方法是基于一个随机放置的结构颗粒下添加的小得多的“空隙颗粒”，其半径在空隙膨胀过程中反复增加。因此，它们重新排列结构颗粒，直到形成致密的颗粒堆积，并在结构中引入局部不均匀性。在本文中，VEM产生的体积分数为0.4和0.6之间的微观结构进行了分析，就其程度的非均匀性（DOH）。特别是，空隙结构颗粒的数量比，这构成了一个主要的VEM参数，对DOH的影响进行了研究。使用孔径分布、Voronoi体积分布和密度波动方法结合拟合函数或积分测量来量化DOH。该分析表明，对于体积分数在0.4和0.55之间的空隙-颗粒数允许DOH的准连续调节。此外，VEM生成的微结构的体积分数为0.4的DOH范围进行比较，所覆盖的范围由使用以前的布朗动力学模拟，这代表了凝固的胶体悬浮液的结构生成的微结构。这两组微结构覆盖了类似的宽和重叠的DOH范围，这使得可以得出结论，VEM是一种有效的方法来随机再现具有不同DOH的胶体微结构。
英文摘要：
The recently developed void expansion method (VEM) allows for an efficient generation of porous packings of spherical particles over a wide range of volume fractions. The method is based on a random placement of the structural particles under addition of much smaller "void-particles" whose radii are repeatedly increased during the void expansion. Thereby, they rearrange the structural particles until formation of a dense particle packing and introduce local heterogeneities in the structure. In this paper, microstructures with volume fractions between 0.4 and 0.6 produced by VEM are analyzed with respect to their degree of heterogeneity (DOH). In particular, the influence of the void- to structural particle number ratio, which constitutes a principal VEM-parameter, on the DOH is studied. The DOH is quantified using the pore size distribution, the Voronoi volume distribution and the density-fluctuation method in conjunction with fit functions or integral measures. This analysis has revealed that for volume fractions between 0.4 and 0.55 the void-particle number allows for a quasi-continuous adjustment of the DOH. Additionally, the DOH-range of VEM-generated microstructures with a volume fraction of 0.4 is compared to the range covered by microstructures generated using previous Brownian dynamics simulations, which represent the structure of coagulated colloidal suspensions. Both sets of microstructures cover similarly broad and overlapping DOH-ranges, which allows concluding that VEM is an efficient method to stochastically reproduce colloidal microstructures with varying DOH.
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