Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	CF4 Capture and Separation of CF4-SF6 and CF4-N2 Fluid Mixtures Using Selected Carbon Nanoporous Materials and Metal-Organic Frameworks: A Computational Study
Δημιουργός/Συγγραφέας:	Skarmoutsos, Ioannis Koukaras, Emmanuel N. [EL] Κλώντζας, Εμμανουήλ[EN] Klontzas, Emmanuel
Εκδότης:	American Chemical Society (ACS)
Ημερομηνία:	2022-03-01
Γλώσσα:	Αγγλικά
ISSN:	2470-1343 2470-1343
DOI:	10.1021/acsomega.1c06167
Άλλο:	35252664
Περίληψη:	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.
Τίτλος πηγής δημοσίευσης:	ACS Omega
Τόμος/Κεφάλαιο:	7
Τεύχος:	8
Σελίδες:	6691−6699
Θεματική Κατηγορία:	[EL] Χημική τεχνολογία[EN] Chemical technolgy [EL] Νανοτεχνολογία[EN] Nanotechnology [EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Adsorption Carbon nanotubes Fluid carbon Nanoporous materials Greenhouse gases
EU Grant identifier:	no 1536
Κάτοχος πνευματικών δικαιωμάτων:	© 2022 The Authors. Published by American Chemical Society
Ηλεκτρονική διεύθυνση με ανοικτή πρόσβαση (link):	https://pubs.acs.org/doi/10.1021/acsomega.1c06167
Σημειώσεις:	The authors acknowledge the funding from the Hellenic Foundation for Research and Innovation (HFRI) and the General Secretariat for Research and Technology (GSRT), under grant agreement no 1536.
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο