Abstract
Identification of high-performing sorbent materials is the key step in developing energy-efficient adsorptive separation processes for ethylene production. In this work, a computational screening of metal-organic frameworks (MOFs) for the purification of ethylene from the ternary ethane/ethylene/acetylene mixture under thermodynamic equilibrium conditions is conducted. Modified evaluation metrics are proposed for an efficient description of the performance of MOFs for the ternary mixture separation. Two different separation schemes are proposed and potential MOF adsorbents are identified accordingly. Finally, the relationships between the MOF structural characteristics and its adsorption properties are discussed, which can provide valuable information for optimal MOF design.
Highlights
This database consists of a variety of metal-organic frameworks (MOFs) structures, which provide a rich search space for finding promising adsorbents; second, the structures in the database are immediately suitable for molecular simulations without any further modifications; third, each MOF has already been experimentally reported and recorded with a unique Cambridge Structural Database (CSD) code [34] so that the screened materials can be synthesized
The reliability of grand canonical Monte Carlo (GCMC) simulations was validated by experimental data
The amount of C2 H2 and C2 H4 adsorbed on different MOFs (i.e., MOF-5, ZIF-8, and UTSA-20) has been measured at 298 K and 105 Pa [9,43,44]
Summary
Adsorptive separation under mild conditions on a novel class of nano-porous materials, known as metal-organic frameworks (MOF), has been suggested as a substitute [3]. The grand canonical Monte Carlo (GCMC) simulation can predict adsorption equilibria fast and efficiently It has been tested and proven useful in various gas separations, such as CO2 /N2 /CH4 [19–21], H2 /CH4 [22,23], C2 H2 /CH4 and C2 H2 /CO2 [24], C2 H6 /C2 H4 and C2 H6 /CH4 [25], C2 H2 /C2 H4 [26], CO2 /H2 [27], C3 H8 /C3 H6 [28], hexane and heptane isomers [29], xylene isomers [30], and process-centric CO2 capture [31,32]. The best MOFs are selected and the structural characteristics are revealed
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