Direkt zum Inhalt

Duignan, Timothy T. ; Schenter, Gregory K. ; Fulton, John L. ; Huthwelker, Thomas ; Balasubramanian, Mahalingam ; Galib, Mirza ; Baer, Marcel D. ; Wilhelm, Jan ; Hutter, Jürg ; Del Ben, Mauro ; Zhao, X. S. ; Mundy, Christopher J.

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder

Duignan, Timothy T., Schenter, Gregory K., Fulton, John L., Huthwelker, Thomas, Balasubramanian, Mahalingam, Galib, Mirza, Baer, Marcel D., Wilhelm, Jan , Hutter, Jürg, Del Ben, Mauro, Zhao, X. S. und Mundy, Christopher J. (2020) Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder. Physical Chemistry Chemical Physics 22 (19), S. 10641-10652.

Veröffentlichungsdatum dieses Volltextes: 08 Jun 2021 12:40
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.45957


Zusammenfassung

The ability to reproduce the experimental structure of water around the sodium and potassium ions is a key test of the quality of interaction potentials due to the central importance of these ions in a wide range of important phenomena. Here, we simulate the Na+ and K+ ions in bulk water using three density functional theory functionals: (1) the generalized gradient approximation (GGA) based ...

The ability to reproduce the experimental structure of water around the sodium and potassium ions is a key test of the quality of interaction potentials due to the central importance of these ions in a wide range of important phenomena. Here, we simulate the Na+ and K+ ions in bulk water using three density functional theory functionals: (1) the generalized gradient approximation (GGA) based dispersion corrected revised Perdew, Burke, and Ernzerhof functional (revPBE-D3) (2) the recently developed strongly constrained and appropriately normed (SCAN) functional (3) the random phase approximation (RPA) functional for potassium. We compare with experimental X-ray diffraction (XRD) and X-ray absorption fine structure (EXAFS) measurements to demonstrate that SCAN accurately reproduces key structural details of the hydration structure around the sodium and potassium cations, whereas revPBE-D3 fails to do so. However, we show that SCAN provides a worse description of pure water in comparison with revPBE-D3. RPA also shows an improvement for K+, but slow convergence prevents rigorous comparison. Finally, we analyse cluster energetics to show SCAN and RPA have smaller fluctuations of the mean error of ion–water cluster binding energies compared with revPBE-D3.



Beteiligte Einrichtungen


Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhysical Chemistry Chemical Physics
Band:22
Nummer des Zeitschriftenheftes oder des Kapitels:19
Seitenbereich:S. 10641-10652
Datum19 Dezember 2020
InstitutionenPhysik > Institut für Theoretische Physik > Lehrstuhl Ferdinand Evers
Identifikationsnummer
WertTyp
10.1039/C9CP06161DDOI
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-459573
Dokumenten-ID45957

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