Modelling adsorption based on an isoreticular MOF‐series of IFPs—Part II: Dynamic adsorption in fixed beds

Based on experimental pure component data for the characterization of the isostructural imidazolate framework Potsdam (IFP) series reported in Part I, a model for the simulation of non‐isothermal dynamic adsorption of CO2/CH4‐mixtures in fixed‐bed columns is presented in this Part II. The robustness of the model is examined and validated, by comparison to experimental breakthrough data at different process conditions, such as varying concentration, temperature, and pressure. Thereby, different predictive methods for the estimation of adsorption equilibria of mixtures are compared (RAST, IAST, ML). The results show that ideal behaviour can be assumed with good accuracy for the system under consideration, except for IFP‐2, which shows significant deviations at increased pressures and temperatures. A detailed kinetic analysis reveals that mass transfer is significantly influenced by micropore diffusion. Thus, only for IFP‐1 the dynamic separation of CO2 and CH4 is equilibrium‐driven, while for the remaining IFPs the kinetic regime dominates the process, which in some cases increases the separation efficiency (IFP‐2 to ‐7) but can also inhibit it (IFP‐8). The determined intracrystalline diffusion coefficients show very good agreement with values for metal organic framework (MOF) compounds of similar structure reported in the literature.