Computational Screening of Metal-Organic Frameworks for Ethylene Purification from Ethane/Ethylene/Acetylene Mixture
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Process Systems Engineering, Otto-von-Guericke University Magdeburg, Universitätsplatz 2, D-39106 Magdeburg, Germany
2
Process Systems Engineering, Max Planck Institute for Dynamics of Complex Technical Systems, Sandtorstr. 1, D-39106 Magdeburg, Germany
*
Author to whom correspondence should be addressed.
Academic Editors: Jorge Pasán and Jun Wang
Nanomaterials 2022, 12(5), 869; https://doi.org/10.3390/nano12050869
Received: 25 January 2022
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Revised: 16 February 2022
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Accepted: 2 March 2022
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Published: 4 March 2022
(This article belongs to the Special Issue Gas Separation Based on Nanomaterials)
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.
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Keywords:
metal-organic framework; gas separation; ethylene purification; C2 hydrocarbons; GCMC simulation; MOF screening
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MDPI and ACS Style
Zhou, Y.; Zhang, X.; Zhou, T.; Sundmacher, K. Computational Screening of Metal-Organic Frameworks for Ethylene Purification from Ethane/Ethylene/Acetylene Mixture. Nanomaterials 2022, 12, 869. https://doi.org/10.3390/nano12050869
AMA Style
Zhou Y, Zhang X, Zhou T, Sundmacher K. Computational Screening of Metal-Organic Frameworks for Ethylene Purification from Ethane/Ethylene/Acetylene Mixture. Nanomaterials. 2022; 12(5):869. https://doi.org/10.3390/nano12050869
Chicago/Turabian StyleZhou, Yageng, Xiang Zhang, Teng Zhou, and Kai Sundmacher. 2022. "Computational Screening of Metal-Organic Frameworks for Ethylene Purification from Ethane/Ethylene/Acetylene Mixture" Nanomaterials 12, no. 5: 869. https://doi.org/10.3390/nano12050869
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