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Effective Model for Olefin/Paraffin Separation using (Co, Fe, Mn, Ni)‐MOF‐74
Author(s) -
LunaTriguero Azahara,
VicentLuna Jose Manuel,
Becker Tim M.,
Vlugt Thijs J. H.,
Dubbeldam David,
GómezÁlvarez Paula,
Calero Sofia
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201601095
Subject(s) - propene , adsorption , olefin fiber , propane , hydrocarbon mixtures , metal organic framework , hydrocarbon , chemistry , metal , selectivity , force field (fiction) , thermodynamics , organic chemistry , catalysis , physics , artificial intelligence , computer science
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.