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 mid 2023. Redesigned and reimplemented from the ground up in C++20/23, 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.
Brick-CFCM is new molecular simulation code for performing Monte Carlo simulations using state-of-the-art simulation techniques. The Continuous Fractional Component (CFC) method is implemented for simulations in the NVT/NPT ensembles, the Gibbs Ensemble, the Grand-Canonical Ensemble, and the Reaction Ensemble.
iRASPA is a visualization package (with editing capabilities) aimed at material science. Examples of materials are metals, metal-oxides, ceramics, biomaterials, zeolites, clays, and metal-organic frameworks. iRASPA leverages the latest visualization technologies with stunning performance. iRASPA extensively utilizes GPU computing. It is now available for Linux.
iRASPA is a visualization package (with editing capabilities) aimed at material science. Examples of materials are metals, metal-oxides, ceramics, biomaterials, zeolites, clays, and metal-organic frameworks. iRASPA leverages the latest visualization technologies with stunning performance. iRASPA extensively utilizes GPU computing. It is now available for Windows 10.
GAIAST is used to predict the loading of the gas mixture on the bundle, based only on the knowledge of the pure adsorption isotherms of the individual components.