RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models

We present the RUPTURA code (https://github.com/iraspa/ruptura) as a free and open-source software package (MIT license) for (1) simulation of gas adsorption breakthrough curves, (2) mixture prediction using methods like Ideal Adsorption Solution Theory (IAST), segregated-IAST explicit isotherm models, (3) fitting models on computed or measured data. The combination with RASPA enables computation curves directly from simulations in grand-canonical ensemble. have similar input styles. IAST is implemented near machine precision but we also provide several that are non-iterative potentially faster than IAST. supports wide variety Langmuir, Anti-Langmuir, BET, Henry, Freundlich, Sips, Langmuir-Freundlich, Redlich-Peterson, Toth, Unilan, O'Brian & Myers, Asymptotic Temkin, Bingel Walton. model parameters can easily be obtained by module. Breakthrough plots animations column properties automatically generated. In addition to highlighting code, review all developed techniques literature prediction, simulations, fitting, tutorial discussing workflows.