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

URN to cite this document:: urn:nbn:de:bvb:355-epub-459573
DOI to cite this document:: 10.5283/epub.45957

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.

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Date of publication of this fulltext: 08 Jun 2021 12:40

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Abstract

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 ...