We performed computational screening of effective diffusivity in different configurations of cubes and cuboids compared with spheres and ellipsoids. In total, more than 1500 structures are generated and screened for effective diffusivity. We studied simple cubic and face-centered cubic lattices of spheres and cubes, random configurations of cubes and spheres as a function of volume fraction and polydispersity, and finally random configurations of ellipsoids and cuboids as a function of shape. We found some interesting shape-dependent differences in behavior, elucidating the impact of shape on the targeted design of granular materials.

中文翻译：

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与球形和椭圆形相比，硬立方体和长方体的填料中与形状有关的有效扩散率

与球形和椭圆形相比，我们对不同形状的立方体和长方体进行了有效扩散系数的计算筛选。总共产生并筛选了1500多个结构以进行有效扩散。我们研究了球体和立方体的简单立方和面心立方晶格，立方体和球体随体积分数和多分散度变化的随机构型，以及椭圆和长方体随形状变化的随机构型。我们发现了一些有趣的形状相关行为差异，阐明了形状对粒状材料目标设计的影响。