To expand beyond conventional studies, the diffusion coefficient could be used to model breakthrough experiments, which is the closest a lab experiment can get from the industrial adsorption process. The recent development of the RUPTURA software 40 opens new perspectives in modeling. For instance, the axial dispersion coefficient used in a breakthrough model can be calculated using transport properties, combined with thermodynamic data on the adsorption process of xenon and krypton. This presents an opportunity for experiment-theory comparison, fostering a virtuous feedback loop to improve modeling and facilitate the discovery of best-performing materials.