The generalized geometric pore size distribution P(r;rp|rc) as function of pore radius r, probe sphere radius r, and coating thickness rc for a periodic two-dimensional system composed of circles (GPSD-2D) had been defined recently. For rp=rc 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. for LaTeX users @article{MKroger2024-301, author = {M. Kr\"oger and S. Agrawal and S. Galmarini}, title = {Generalized geometric pore size distribution code GPSD-3D for periodic systems composed of monodisperse spheres}, journal = {Comput. Phys. Commun.}, volume = {301}, pages = {109212}, year = {2024} }
\bibitem{MKroger2024-301} M. Kr\"oger, S. Agrawal, S. Galmarini, Generalized geometric pore size distribution code GPSD-3D for periodic systems composed of monodisperse spheres, Comput. Phys. Commun. {\bf 301} (2024) 109212.MKroger2024-301 M. Kr\"oger, S. Agrawal, S. Galmarini Generalized geometric pore size distribution code GPSD-3D for periodic systems composed of monodisperse spheres Comput. Phys. Commun.,301,2024,109212 |