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. [ABSTRACT FROM AUTHOR]