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.近日，针对由圆形颗粒构成的周期性二维体系，我们定义了广义几何孔径分布（generalized geometric pore size distribution, GPSD-2D）$P(r; r_p | r_c)$，其为孔径$r$、探针球半径$r_p$与涂层厚度$r_c$的函数。当$r_p = r_c = 0$时，该分布退化为格尔布（Gelb）与格宾斯（Gubbins）提出的广受认可的孔径分布$P(r)$。本文实现了针对球形颗粒构成的周期性体系的三维对应版本GPSD-3D，采用了基于沃罗诺伊（Voronoi）的高效半解析策略；相较于基于网格的实现方法与约束非线性优化方案，该策略在运算速度、计算精度与内存占用需求方面均具备显著优势。此外，GPSD-3D采用OpenMP实现了完全并行化。