Porosityplus

*Visualization of void space in a model of porous amorphous silicon*

PorosityPlus is a pore characterization and analysis code which calculates the porosity, internal surface area and pore size distribution using Monte Carlo integration based methods.

Many of the important property of materials, composites and aggregates of particles relate to the lack of matter; the voids. The size, shape, density and distribution pores within a material or network determines the performance of the material in many applications, including gas storage, drug delivery and the integrity of coatings.

By using random volume and surface insertion sampling, material models can be investigated for their accessibility to arbitrary probe sizes which is related to the models adsorption characteristics.

Some example collaborative applications include porosity characterization in aggregates of nanoparticles,

G. Opletal, A. Barnard, Simulating facet-dependent aggregation and assembly of distributions of polyhedral nanoparticles, Nanoscale 12, 19870 (2020)

Porosity calculations in defective atomic lattices as part of features sets for machine learning applications,

T. Cox, B. Motevalli, G. Opletal, A. Barnard, Feature Engineering of Solid‐State Crystalline Lattices for Machine Learning, Adv. Theory Simul., 1900190 (2019)

Vacancy induced amorphization which has application in ion material damage,

Vacancy damaged carbon (green) and silicon (red) lattices showing the initial porosity (left). After relaxation (right) using Monte Carlo (using the HRMC code), the lattices are destroyed and illustrate that a threshold exists beyond which damage causes cell wide amorphization.

G. Opletal, B. Sun, T. C. Petersen, S. P. Russo, A. S. Barnard, Vacancy induced formation of nanoporous silicon, carbon and silicon carbide, Phys. Chem. Chem. Phys. 21, 6517 (2019)

Characterization of porous materials,

G. Opletal, T. C. Petersen, S. P. Russo, A. S. Barnard, PorosityPlus: characterization of defective, nanoporous and amorphous materials, J. Phys.: Mater. 1(1), 016002 (2018)

All documentation is provided with tutorial examples. This Fortran software is released under the CSIRO Open Source Software Licence (Based on MIT/BSD Open Source Licence), and can be cited using:

Opletal, George; Barnard, Amanda (2018): PorosityPlus. v1. CSIRO. Software Collection. https://doi.org/10.25919/5b8e0ffa8afaa

For more information, contact the Principal Developer, Dr George Opletal.