Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Morphology and Dynamics in Hydrated Graphene Oxide/Branched Poly(ethyleneimine) Nanocomposites: An In Silico Investigation
Δημιουργός/Συγγραφέας:	[EL] Ρισσάνου, Αναστασία[EN] Rissanou, Anastassia Konstantinou, Apostolos Karatasos, Kostas
Ημερομηνία:	2023-06-15
Γλώσσα:	Αγγλικά
ISSN:	2079-4991
DOI:	10.3390/nano13121865
Άλλο:	37368295
Περίληψη:	Graphene oxide (GO)-branched poly(ethyleneimine) (BPEI) hydrated mixtures were studied by means of fully atomistic molecular dynamics simulations to assess the effects of the size of polymers and the composition on the morphology of the complexes, the energetics of the systems and the dynamics of water and ions within composites. The presence of cationic polymers of both generations hindered the formation of stacked GO conformations, leading to a disordered porous structure. The smaller polymer was found to be more efficient at separating the GO flakes due to its more efficient packing. The variation in the relative content of the polymeric and the GO moieties provided indications for the existence of an optimal composition in which interaction between the two components was more favorable, implying more stable structures. The large number of hydrogen-bonding donors afforded by the branched molecules resulted in a preferential association with water and hindered its access to the surface of the GO flakes, particularly in polymer-rich systems. The mapping of water translational dynamics revealed the existence of populations with distinctly different mobilities, depending upon the state of their association. The average rate of water transport was found to depend sensitively on the mobility of the freely to move molecules, which was varied strongly with composition. The rate of ionic transport was found to be very limited below a threshold in terms of polymer content. Both, water diffusivity and ionic transport were enhanced in the systems with the larger branched polymers, particularly with a lower polymer content, due to the higher availability of free volume for the respective moieties. The detail afforded in the present work provides a new insight for the fabrication of BPEI/GO composites with a controlled microstructure, enhanced stability and adjustable water transport and ionic mobility.
Τίτλος πηγής δημοσίευσης:	Nanomaterials (Basel, Switzerland)
Τόμος/Κεφάλαιο:	13
Τεύχος:	12
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Νανοτεχνολογία[EN] Nanotechnology
Λέξεις-Κλειδιά:	Molecular dynamics simulations Graphene oxide Poly (ethyleneimine) Nanocomposites
EU Grant:	POLYGRAPH
EU Grant identifier:	MIS: 5050562
Κάτοχος πνευματικών δικαιωμάτων:	© 2023 by the authors. Licensee MDPI, Basel, Switzerland.
Όροι και προϋποθέσεις δικαιωμάτων:	This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/).
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://www.mdpi.com/2079-4991/13/12/1865
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο