Generalized geometric pore size distribution code GPSD-3D for periodic systems composed of monodisperse spheres

The generalized geometric pore size distribution P(r; r_p | r_c) as function of pore radius r, probe sphere radius r_p, and coating thickness r_c for a periodic two-dimensional system composed of circles (GPSD-2D) had been defined recently. For r_p = r_c = 0 it reduces to the widely accepted pore radius distribution P(r) introduced by Gelb and Gubbins. The three-dimensional counterpart GPSD-3D for periodic systems composed of spheres is implemented here using an efficient Voronoi-based semi-analytic strategy that offers significant advantages compared with both a grid-based implementation and constrained nonlinear optimization with respect to speed, precision and memory requirements. Moreover, GPSD-3D is fully parallelized using OpenMP.近期，针对由圆形单元组成的周期性二维系统，研究者已定义广义几何孔径分布（GPSD-2D）P(r; r_p | r_c)，该分布以孔径r、探针球半径r_p与涂层厚度r_c为自变量。当r_p = r_c = 0时，该分布退化为Gelb与Gubbins提出的、被广泛应用的孔径分布P(r)。针对由球形单元构成的周期性三维系统，本文实现了其对应的广义几何孔径分布（GPSD-3D）：本文采用一种高效的基于沃罗诺伊（Voronoi）的半解析策略，相较于基于网格的实现方案与约束非线性优化方法，该策略在运算速度、计算精度与内存需求层面均具备显著优势。此外，GPSD-3D通过OpenMP实现了全并行化。