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

M Kröger and S Agrawal and S Galmarini, COMPUTER PHYSICS COMMUNICATIONS, 301, 109212 (2024).

DOI: 10.1016/j.cpc.2024.109212

The generalized geometric pore size distribution P(r; r(p)vertical bar 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. Program summary Program title: GPSD-3D CPC library link to program files: https://doi.org/10.17632/ntcr87fgr5.1 Developers repository link: https://github.com/mkmat/CODE-GPSD-3D Licensing provisions: MIT Programming languages: fortran, c++, perl Nature of problem: Calculation of a set of pore radii for a user-provided configuration of (material) spheres contained in a periodic three- dimensional, rectangular box. This set depends on the user-specified radius r(p) of a probe sphere, and a user-specified hypothetical coating thickness r(c) of the material spheres. The variable size of the set, and thus the resolution of the resulting generalized geometric pore size distribution increases linearly with computing time. Solution method: Analytic calculation of pore radii from the Voronoi faces for the case of monodisperse systems, constrained nonlinear optimization or grid- based approach for polydisperse systems. Additional comments: This code requires a c++ compiler such as g++, a OpenMP-supporting fortran compiler such as gfortran, perl, and the voro++ library. Download links will be automatically provided during installation of GPSD-3D.

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