mk

Martin Kröger
Prof Dr rer nat habil

Simplicity is the ultimate sophistication
Leonardo da Vinci (1452-1519)

home
group members
PhD students
livecam
open positions

publications

research

education

talks

boards

cv

awards

links

contact

1 selected entry
Article   M. Kröger, 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

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


meetings »»



NOVA project »»


POLYHUB project »»

© 2024