Abstract
The MIL-53 class of metal-organic frameworks (MOFs) has recently generated interest as potential adsorbents for xylene mixture separations. Cost-effective separation of xylene isomers is challenging owing to the similarity in their molecular structures, kinetic diameters and boiling points. Here we report a systematic experimental and computational study of xylene isomer adsorption in MIL-53 adsorbents, focusing particularly on the effects of different metal centers, determination of separation properties with industrially relevant quaternary liquid-phase C8 aromatic feeds, and a predictive molecular simulation methodology that accounts for all relevant modes of MIL-53 framework flexibility. Significant scale-up of MIL-53 synthesis was carried out to produce high-quality materials in sufficient quantities (300-500 g each) for detailed measurements. Single-component adsorption simulations incorporating the MIL-53 ‘breathing’ and linker flexibility effects showed good agreement with experimental isotherms. ...
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