Olefin/Paraffin Separation Potential of ZIF‐9 and ZIF‐71: A Combined Experimental and Theoretical Study

Two zeolitic imidazolate frameworks, ZIF‐9 and ZIF‐71, are evaluated by adsorption experiments and molecular simulations with respect to their potential towards olefin/paraffin separation. Pure component adsorption isotherms are measured and compared to grand‐canonical Monte–Carlo (GCMC) simulations. The experiments show that the adsorption of the paraffin is favorable over the olefin in both structures. Whereas the isotherms are predicted well by simulations for ZIF‐71, in case of ZIF‐9 only the saturation loading could be computed accurately because the latter material seems to undergo a so‐called gate‐opening effect upon adsorption of guest molecules; ZIF‐71 does not show this effect. Both structures show promising results with respect to olefin/paraffin separation.