Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Pillared graphene oxide frameworks for the adsorption and separation of polar protic and aprotic liquid solvents: The cases of pure water, methanol, dimethyl sulfoxide, and dimethyl sulfoxide-water mixtures
Δημιουργός/Συγγραφέας:	Skarmoutsos, Ioannis Koukaras, Emmanuel N. [EL] Κλώντζας, Εμμανουήλ[EN] Klontzas, Emmanuel
Εκδότης:	AIP Publishing
Ημερομηνία:	2024-05-14
Γλώσσα:	Αγγλικά
ISSN:	0021-9606 1089-7690
DOI:	10.1063/5.0203165
Άλλο:	38716849
Περίληψη:	Potential applications of previously synthesized pillared graphene oxide frameworks with phenyldiboronic acid linkers in the field of the adsorption and separation of polar protic and aprotic liquid solvents have been systematically explored using grand canonical Monte Carlo simulations. Particular attention was initially paid to the adsorption of pure liquid water, methanol, and dimethyl sulfoxide. The results obtained a significant increase in the isosteric heat of adsorption at low uptake in the case of dimethyl sulfoxide, which is about 17.9 and 26.8 kJ/mol higher than the values corresponding to methanol and water adsorption. These findings indicated that from a thermodynamic point of view, these pillared graphene oxide frameworks could be used in the separation of dimethyl sulfoxide-water liquid mixtures. Systematic grand canonical Monte Carlo simulations were then subsequently performed for dimethyl sulfoxide-water mixtures, with a low dimethyl sulfoxide concentration. The calculated values of the separation selectivity indicate that these materials could have potential applications in the separation of these mixed liquid solvents. Molecular dynamics simulations performed for a representative adsorbed mixture have revealed a substantial slowing down of the dynamics under confinement, particularly in the case of the hydrogen bonds formed between water and dimethyl sulfoxide.
Τίτλος πηγής δημοσίευσης:	The Journal of chemical physics
Τόμος/Κεφάλαιο:	160
Τεύχος:	18
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Molecular dynamics Monte Carlo methods Porous media Graphene Nanomaterials Adsorption isotherm Separation processes Solvents Statistical thermodynamics
Κάτοχος πνευματικών δικαιωμάτων:	AIP Publishing
Όροι και προϋποθέσεις δικαιωμάτων:	Published under an exclusive license by AIP Publishing.
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1063/5.0203165
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο