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@article{1483236, author = {Panter, Sabrina and Zarabadi Poor, Pezhman}, article_number = {12}, doi = {http://dx.doi.org/10.1021/acsomega.8b03014}, keywords = {Adsorption; Enthalpy; Metal-organic frameworks; Molecular modeling}, language = {eng}, issn = {2470-1343}, journal = {ACS Omega}, title = {Computational Exploration of IRMOFs for Xenon Separation from Air}, url = {https://pubs.acs.org/doi/10.1021/acsomega.8b03014}, volume = {3}, year = {2018} }
TY - JOUR ID - 1483236 AU - Panter, Sabrina - Zarabadi Poor, Pezhman PY - 2018 TI - Computational Exploration of IRMOFs for Xenon Separation from Air JF - ACS Omega VL - 3 IS - 12 SP - 18535-18541 EP - 18535-18541 PB - American Chemical Society SN - 24701343 KW - Adsorption KW - Enthalpy KW - Metal-organic frameworks KW - Molecular modeling UR - https://pubs.acs.org/doi/10.1021/acsomega.8b03014 L2 - https://pubs.acs.org/doi/10.1021/acsomega.8b03014 N2 - Metal–organic frameworks (MOFs) found their well-deserved position in the field of gas adsorption and separation because of their unique properties. The separation of xenon from different gas mixtures containing this valuable and essential noble gas is also benefited from the exciting nature of MOFs. In this research, we chose a series of isoreticular MOFs as our study models to apply advanced molecular simulation techniques in the context of xenon separation from air. We investigated the separation performance of our model set through simulation of ternary gas adsorption isotherms and consequent calculation of separation performance descriptors, finding out that IRMOF-7 shows better recovering capabilities compared to the other studied MOFs. We benefited from visualization of xenon energy landscape within MOFs to obtain valuable information on possible reasoning behind our observations. We also examined temperature-based separation performance boosting strategy. Additionally, we noted that although promising candidates are present among the studied MOFs for xenon recovery from air, they are not suitable for xenon recovery from exhaled anesthetic gas mixture. ER -
PANTER, Sabrina a Pezhman ZARABADI POOR. Computational Exploration of IRMOFs for Xenon Separation from Air. \textit{ACS Omega}. American Chemical Society, 2018, roč.~3, č.~12, s.~18535-18541. ISSN~2470-1343. Dostupné z: https://dx.doi.org/10.1021/acsomega.8b03014.
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