Publication: Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder
Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder
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Duignan, T. T., Schenter, G. K., Fulton, J. L., Huthwelker, T., Balasubramanian, M., Galib, M., Baer, M. D., Wilhelm, J., Hutter, J., Del Ben, M., Zhao, X. S., & Mundy, C. J. (2020). Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob’s Ladder. Physical Chemistry Chemical Physics (PCCP), 22, 10641–10652. https://doi.org/10.1039/c9cp06161d
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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 appropriatel
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- 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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Duignan, T. T., Schenter, G. K., Fulton, J. L., Huthwelker, T., Balasubramanian, M., Galib, M., Baer, M. D., Wilhelm, J., Hutter, J., Del Ben, M., Zhao, X. S., & Mundy, C. J. (2020). Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob’s Ladder. Physical Chemistry Chemical Physics (PCCP), 22, 10641–10652. https://doi.org/10.1039/c9cp06161d
