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

Abstract

The generalized geometric pore size distribution P(r;rp|rc) as function of pore radius r, probe sphere radius rp, and coating thickness rc for a periodic two-dimensional system composed of circles (GPSD-2D) had been defined recently. For rp=rc=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 summaryProgram title:GPSD-3DCPC library link to program files:https://doi.org/10.17632/ntcr87fgr5.1Developers repository link:https://github.com/mkmat/CODE-GPSD-3DLicensing provisions: MITProgramming languages:fortran, c++, perlNature 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 rp of a probe sphere, and a user-specified hypothetical coating thickness rc 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.