@article{Skarmoutsos_Koukaras_Klontzas_2022, title={CF4 Capture and Separation of CF4-SF6 and CF4-N2 Fluid Mixtures Using Selected Carbon Nanoporous Materials and Metal-Organic Frameworks: A Computational Study}, volume={7}, ISSN={2470-1343}, archiveLocation={Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο}, url={https://hdl.handle.net/10442/18427}, DOI={10.1021/acsomega.1c06167}, abstractNote={The adsorption of pure fluid carbon tetrafluoride and the separation of CF4-SF6 and CF4-N2 fluid mixtures using representative nanoporous materials have been investigated by employing Monte Carlo and molecular dynamics simulation techniques. The selected materials under study were the three-dimensional carbon nanotube networks, pillared graphene using carbon nanotube pillars, and the SIFSIX-2-Cu metal-organic framework. The selection of these materials was based on their previously reported efficiency to separate fluid SF6-N2 mixtures. The pressure dependence of the thermodynamic and kinetic separation selectivity for the CF4-SF6 and CF4-N2 fluid mixtures has therefore been investigated, to provide deeper insights into the molecular scale phenomena taking place in the investigated nanoporous materials. The results obtained have revealed that under near-ambient pressure conditions, the carbon-based nanoporous materials exhibit a higher gravimetric fluid uptake and thermodynamic separation selectivity. The SIFSIX-2-Cu material exhibits a slightly higher kinetic selectivity at ambient and high pressures.}, number={8}, journal={ACS Omega}, publisher={American Chemical Society (ACS)}, author={Skarmoutsos, Ioannis and Koukaras, Emmanuel N. and Klontzas, Emmanuel}, year={2022}, month={Mar}, pages={6691−6699} }