The post-processing of GCMC time series and MD trajectories was fully automated. The equilibrated averages of molecular uptake were extracted from the GCMC time series using the Marginal Standard Error Rule (MSER) as implemented in pyMSER and shown in Figure . Adsorption isotherm curves were built by simulating the molecular uptake at several pressures, for each considered temperature, as shown in Figure . Multi-site Langmuir adsorption models (see Equation ) were adjusted to the data points, and the best fit was kept. The resulting analytical expressions for the adsorption as a function of pressure and temperature were input to the process-level model equations.