Print Email Facebook Twitter Effective model for olefin/paraffin separation using (Co, Fe, Mn, Ni)-MOF-74 Title Effective model for olefin/paraffin separation using (Co, Fe, Mn, Ni)-MOF-74 Author Luna-Triguero, Azahara (University Pablo de Olavide) Vicent Luna, J.M. (University Pablo de Olavide) Becker, T. (TU Delft Engineering Thermodynamics) Vlugt, T.J.H. (TU Delft Engineering Thermodynamics) Dubbeldam, D. (Universiteit van Amsterdam) Gomez-Alvarez, Paula (University Pablo de Olavide) Calero, Sofia (University Pablo de Olavide) Date 2017 Abstract An increase in demand for energy efficient processes for the separation of saturated and unsaturated light hydrocarbons mixtures drives the need of noncryogenic processes. The adsorptive separation using Metal-Organic Frameworks with coordinatively unsaturated metal sites may provide a cost-effective alternative due to the strong binding of the metal cation with the unsaturated hydrocarbons. Since experiments on adsorption equilibrium of gas mixtures are challenging, we propose classical force field based simulations to analyse the ability of MOF-74 with different metal substitutions for the separation of C2 and C3 olefin/paraffin binary mixtures. We parametrized the force field by fitting to available experimental single-component adsorption isotherms of ethane, ethene, propane, and propene in M–MOF-74 (M=Co, Fe, Mn, and Ni). The force field was validated for a variety of temperatures ranged from 273 K to 353 K. We then conducted Monte Carlo simulations in the Grand-Canonical ensemble to elucidate the adsorption mechanisms of the saturated/unsaturated hydrocarbon mixtures, at 318 K and 353 K. We computed the adsorption isotherms, and from these the adsorption selectivity, and addressed the variations of MOF properties with different metal cations. Fe-based MOF-74 appears the best option for both ethane/ethene and propane/propene separation applications. This finding partly agrees with previous work based on the Ideal Adsorbed Solution Theory. Subject adsorptionhydrocarbon separationmolecular simulationopen-metal site To reference this document use: http://resolver.tudelft.nl/uuid:0cd6cd5e-b415-47a0-87a9-2be5445ac505 DOI https://doi.org/10.1002/slct.201601095 Embargo date 2018-01-13 ISSN 2365-6549 Source ChemistrySelect, 2 (2), 665-672 Bibliographical note Accepted Author Manuscript Part of collection Institutional Repository Document type journal article Rights © 2017 Azahara Luna-Triguero, J.M. Vicent Luna, T. Becker, T.J.H. Vlugt, D. Dubbeldam, Paula Gomez-Alvarez, Sofia Calero Files PDF Effective_Model_for_Olefin_3_.pdf 1.06 MB Close viewer /islandora/object/uuid:0cd6cd5e-b415-47a0-87a9-2be5445ac505/datastream/OBJ/view