Noncovalent guest-host interactions unlock the potential of MOFs for anesthetic xenon recovery: GCMC and DFT insights into real anesthetic conditions

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dc.authoridG�KDEM�R, TU��E/0000-0002-7475-6797
dc.authoridGurdal, Yeliz/0000-0002-6245-891X
dc.contributor.authorGoekdemir, Tugce
dc.contributor.authorGurdal, Yeliz
dc.date.accessioned2026-02-27T07:32:55Z
dc.date.available2026-02-27T07:32:55Z
dc.date.issued2025
dc.description.abstractInnovative designs offering cost-effective and highly efficient methods for xenon (Xe) recovery are becoming important for developing sustainable applications. Recently, the use of metal-organic frameworks (MOFs) has shown promise as candidates for separating Xe from anesthetic gas mixtures, however, there are limited studies available. We conducted combined Grand Canonical Monte Carlo (GCMC) and Density Functional Theory (DFT) simulations to determine the Xe recovery capacities of 19 MOFs from the exhaled anesthetic gas mixture, Xe/CO2/O2/N2. COCMUE, GUHMIH, MAHCOQ, and PADKOK have demonstrated overall larger volumetric and gravimetric Xe uptake, demonstrating how ligand types can enhance selective Xe adsorption in MOFs. At low pressures, Xe atoms mainly adsorbed in close vicinity to the ligands, with tetrazole, phenyl, pyridyl, carboxamide, dicarboxylic acid, phenoxazine, and triazole ligands in the MOF structures acting as Xe trapping locations. Electronic structure analyses reveal that Xe-host interactions are primarily driven by charge-induced dipole and aerogen-pi interactions. Our combined GCMC and DFT study shows that a relatively high amount of anesthetic Xe can be captured from real anesthetic exhale gas mixtures using MOFs with the proper chemical and geometrical characteristics. These characteristics maximize noncovalent Xe-host interactions and ultimately enable the utilization of Xe as an anesthetic gas in clinical applications.
dc.description.sponsorshipScientific and Technological Research Council of Turkiye (TUBITAK); TUBITAK-1002 Short Term R&D Funding Program [120Z160]
dc.description.sponsorshipY.G. acknowledges the Scientific and Technological Research Council of Turkiye (TUBITAK). This study has received funding from the TUBITAK-1002 Short Term R&D Funding Program (grant agreement No: 120Z160). The calculations reported in this paper were performed at the TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA), based in Turkiye.
dc.identifier.doi10.1016/j.jmgm.2025.109015
dc.identifier.issn1093-3263
dc.identifier.issn1873-4243
dc.identifier.pmid40120378
dc.identifier.urihttp://dx.doi.org/10.1016/j.jmgm.2025.109015
dc.identifier.urihttps://hdl.handle.net/20.500.14669/4387
dc.identifier.volume138
dc.identifier.wosWOS:001455340100001
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherElsevier Science Inc
dc.relation.ispartofJournal of Molecular Graphics & Modelling
dc.relation.publicationcategoryMakale - Uluslararas� Hakemli Dergi - Kurum ��retim Eleman�
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20260302
dc.subjectGrand Canonical Monte Carlo
dc.subjectDensity Functional Theory
dc.subjectMetal organic frameworks
dc.subjectXenon separation
dc.titleNoncovalent guest-host interactions unlock the potential of MOFs for anesthetic xenon recovery: GCMC and DFT insights into real anesthetic conditions
dc.typeArticle

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