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.
The RUPTURA code is published as open access in Molecular Simulation Journal, including instructions how to compile and install it on macOS, linux, and Windows. We foresee our code being used in (industrial) research for screening adsorbents for separation processes based on PSA, and TSA but also for teaching in chemistry and chemical engineering classes. Hence, in this article we combine the presentation of our code with a review of the underlying theory and methodologies, and a tutorial. The teaching aspect is also the reason why the numerical schemes and fitting procedure are described in detail. The tutorial aspect also implied that we aim to make our code as easy to use as possible, and that the generation of breakthrough pictures and movies is automatic. It is also vital that researchers and students would be able to play around with examples that run in the order of minutes. This is interactive enough to investigate the effect of adsorption, axial dispersion, mass-transfer coefficients, column void fraction, flow velocity, and column length on the breakthrough and separation efficiency.