RUPTURA is a free and open-source software package (MIT license) for (1) the simulation of gas adsorption breakthrough curves, (2) mixture prediction using methods like the Ideal Adsorption Solution Theory (IAST), segregated-IAST and explicit isotherm models, and (3) fitting of isotherm models on computed or measured adsorption isotherm data. The combination with the RASPA software enables computation of breakthrough curves directly from adsorption simulations in the grand-canonical ensemble. RUPTURA and RASPA have similar input styles.
IAST is implemented near machine precision but we also provide several explicit mixture prediction methods that are non-iterative and faster than IAST. The code supports a wide variety of isotherm models like Langmuir, Anti-Langmuir, BET, Henry, Freundlich, Sips, Langmuir-Freundlich, Redlich-Peterson, Toth, Unilan, O’Brian & Myers, and Asymptotic Temkin. The isotherm model parameters can be easily obtained by the fitting module. Breakthrough plots and movies of the column properties are automatically generated.