Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Solvation structure and dynamics of the dimethylammonium cation diluted in liquid water: A molecular dynamics approach
Δημιουργός/Συγγραφέας:	Skarmoutsos, Ioannis Guardia, Elvira
Εκδότης:	AIP Publishing
Ημερομηνία:	2020
Γλώσσα:	Αγγλικά
ISSN:	0021-9606 1089-7690
DOI:	10.1063/5.0004204
Περίληψη:	Classical molecular dynamics simulation techniques were employed to investigate the local solvation structure and related dynamics of the dimethylammonium cation diluted in liquid water at ambient conditions. The translational and orientational order around the dimethylammonium cation was investigated in terms of the corresponding radial and angular distribution functions. The results obtained revealed that the first solvation shell of the dimethylammonium consists mainly of two and, less frequently, three water molecules. The two nearest water neighbors form hydrogen bonds with the ammonium hydrogen atoms of the cation, whereas the third neighbor interacts with the methyl hydrogen atoms as well. The distribution of the trigonal order parameter exhibits a bimodal behavior, signifying the existence of local orientational heterogeneities in the solvation shell of the dimethylammonium cation. The calculated continuous and intermittent residence and hydrogen bond lifetimes for the cation–water pairs have also been found to be longer in comparison with the water–water ones. The very similar self-diffusion coefficients of the dimethylammonium cation and the water molecules in the bulk dilute solution indicate that the translational motions of the cation are mainly controlled by the translational mobility of the surrounding water molecules
Τίτλος πηγής δημοσίευσης:	The Journal of Chemical Physics
Τόμος/Κεφάλαιο:	152
Τεύχος:	23
Σελίδες:	234501
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Χημεία (Γενικά)[EN] Chemistry (General)
Λέξεις-Κλειδιά:	Cage effect Molecular dynamics Diffusion Electrolytes Solvation
Κάτοχος πνευματικών δικαιωμάτων:	Copyright © 2020 by the authors. Published under license by AIP Publishing.
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://aip.scitation.org/doi/10.1063/5.0004204
Ηλεκτρονική διεύθυνση περιοδικού (link) :	https://aip.scitation.org/journal/jcp
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο