We announce RUPTURA, soon to be released. It will be a free and open-source software package for (i) the simulation of breakthrough curves, (ii) mixture prediction using methods like the Ideal Adsorption Solution Theory (IAST) and segregated-IAST, and (iii) fitting of isotherm models on computed or measured adsorption isotherm data. Breakthrough plots and movies of the column properties are automatically generated.
RASPA3 is in progress. It will be available end of 2024. Redesigned and reimplemented from the ground up in C++23, it will contains many code and speed improvements. Preliminary test shows a five-fold increase in speed for adsorption isotherms of small molecules in rigid nanoporous materials. The input file formats are kept similar to RASPA2, but output files have been significantly improved. On launch, it will be freely available from GitHub.