Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Confinement effects on the properties of polar hydrogen-bonded fluids: A showcase on methanol adsorbed in three-dimensional pillared graphene and carbon nanotube networks
Δημιουργός/Συγγραφέας:	Skarmoutsos, Ioannis Koukaras, Emmanuel N. Froudakis, George E. Maurin, Guillaume [EL] Κλώντζας, Εμμανουήλ[EN] Klontzas, Emmanuel
Εκδότης:	American Chemical Society
Ημερομηνία:	2020
Γλώσσα:	Αγγλικά
ISSN:	1932-7447 1932-7455
DOI:	10.1021/acs.jpcc.0c06289
Περίληψη:	The confinement effects on the structural and dynamic properties of methanol were investigated by employing Monte Carlo and molecular dynamics simulations using three-dimensional pillared graphene and carbon nanotube networks as model nanoporous materials. The calculated adsorption isotherms of methanol revealed that these types of carbon-based nanoporous materials could be efficient for the adsorption of methanol. The calculations also revealed significant intermediate and large-scale fluctuations in the local intermolecular structure and orientational order of methanol under confinement at ambient temperature and pressure conditions. These fluctuations depend strongly on the adsorbent material and also affect the local dielectric properties of confined methanol. The dynamics of the local hydrogen bonding network as well as the transport, single, and collective dynamics of the confined methanol molecules also change significantly upon confinement, particularly in the case of the carbon nanotube networks. It was also revealed that the confinement affects more strongly the relaxation phenomena occurring at long-time scales, such as the dielectric relaxation and reorientational and intermittent hydrogen bond dynamics.
Τίτλος πηγής δημοσίευσης:	The Journal of Physical Chemistry C
Τόμος/Κεφάλαιο:	124
Τεύχος:	42
Σελίδες:	22959–22971
Θεματική Κατηγορία:	[EL] Βιοτεχνολογία[EN] Biotechnology [EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Alcohols Liquids Molecules Peptides and proteins Quantum confinement
Κάτοχος πνευματικών δικαιωμάτων:	Copyright © 2020 American Chemical Society
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://pubs.acs.org/doi/10.1021/acs.jpcc.0c06289
Ηλεκτρονική διεύθυνση περιοδικού (link) :	https://pubs.acs.org/toc/jpccck/124/42
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο