Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	The Impact of Ionic Liquid Loading in Three-Dimensional Carbon Nanotube Networks on the Separation of CO2/CH4 Fluid Mixtures: Insights from Molecular Simulations
Δημιουργός/Συγγραφέας:	Skarmoutsos, Ioannis Koukaras, Emmanuel N. [EL] Κλώντζας, Εμμανουήλ[EN] Klontzas, Emmanuel
Εκδότης:	American Chemical Society
Ημερομηνία:	2021-06-10
Γλώσσα:	Αγγλικά
ISSN:	1932-7447 1932-7455
DOI:	10.1021/acs.jpcc.1c00346
Περίληψη:	The effect of the confinement of ionic liquids in carbon-based nanoporous materials on the separation of CO2/CH4 fluid mixtures has been systematically investigated in the present treatment by performing a series of Monte Carlo and molecular dynamics simulations. A three-dimensional carbon nanotube network and the Emim+-BF4– ionic liquid have been used as prototype systems to study the separation of an equimolar CO2/CH4 fluid mixture at an ambient temperature and a wide pressure range. The effect of the ionic liquid concentration on the fluid uptake and separation selectivity has been systematically studied. The results obtained have revealed that the variation of the ionic liquid concentration is crucial in determining the fluid uptake and the thermodynamic selectivity. The molecular mechanisms affecting the translational self-diffusion and corresponding dynamics of the adsorbed fluids in the investigated nanoporous material, doped or not with the ionic liquid, have been analyzed in detail. The results obtained indicate that apart from tuning the thermodynamic selectivity, the ionic liquid concentration is a crucial factor in determining the translational dynamics of the adsorbed CO2 and CH4 molecules in the nanopores of the composite material. The translational dynamics of the adsorbed CO2 and CH4 molecules are also strongly influenced by their molecular shape, particularly during the time scales where the local cage effects affect their translational motions.
Τίτλος πηγής δημοσίευσης:	The Journal of Physical Chemistry C
Τόμος/Κεφάλαιο:	125
Τεύχος:	24
Σελίδες:	13508-13522
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Composites Molecules Salts Selectivity Solvents
Κάτοχος πνευματικών δικαιωμάτων:	© 2021 American Chemical Society
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://pubs.acs.org/doi/10.1021/acs.jpcc.1c00346#
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο