Computational insights from GCMC, MD and DFT simulations of propane separation in Mg-based MOFs: Binary selectivity toward methane, ethane, and nitrogen

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dc.authorid0000-0001-5188-6807
dc.contributor.authorTunali, Omer Faruk
dc.contributor.authorKose, Ahmet
dc.contributor.authorYuksel, Numan
dc.contributor.authorOzbek, M. Olus
dc.contributor.authorFellah, M. Ferdi
dc.date.accessioned2026-02-08T15:15:10Z
dc.date.available2026-02-08T15:15:10Z
dc.date.issued2026
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractThe separation of light hydrocarbons represents a critical challenge in both industrial and environmental contexts. The binary separation of propane from ethane, methane, and nitrogen was investigated, and selected MOF structures containing Mg atoms were evaluated using GCMC and MD simulations. For Mg-MOF-74, propane uptake was found to be in the range of 297.5-378.7 mg/g at pressures 0.1, 1 and 10 bar. Adsorption properties were specifically examined at 1 bar and 298 K, and isotherm fitting (Langmuir/Freundlich) confirmed the strong affinity of propane toward the MOF surface. Key transport and separation parameters, including diffusion selectivity, permeability, and membrane selectivity, were calculated, showing that propane exhibited significantly higher selectivity compared to other gases. DFT calculations revealed adsorption energies of -6.1 kJ. mol- 1 (without dispersion correction) and - 41.4 kJ.mol- 1 (including dispersion effects) for propane binding to the MOF framework. These findings highlight the promise of Mg-based MOFs for the selective adsorption of propane.
dc.identifier.doi10.1016/j.comptc.2025.115577
dc.identifier.issn2210-271X
dc.identifier.issn1872-7999
dc.identifier.scopus2-s2.0-105020307834
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2025.115577
dc.identifier.urihttps://hdl.handle.net/20.500.12885/5643
dc.identifier.volume1255
dc.identifier.wosWOS:001610490800001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofComputational and Theoretical Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzWOS_KA_20260207
dc.subjectPropane
dc.subjectGas diffusion
dc.subjectDFT
dc.subjectMonte Carlo
dc.subjectMetal organic framework
dc.titleComputational insights from GCMC, MD and DFT simulations of propane separation in Mg-based MOFs: Binary selectivity toward methane, ethane, and nitrogen
dc.typeArticle

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