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

Published: 29 April 2024| Version 1 | DOI: 10.17632/ntcr87fgr5.1


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.



Condensed Matter Physics, Computational Physics, Adsorption, Microstructure