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Hydration of alkali ions from first principles molecular dynamics revisited

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Title: Hydration of alkali ions from first principles molecular dynamics revisited
Authors: Ikeda, Takashi Browse this author
Boero, Mauro Browse this author
Terakura, Kiyoyuki Browse this author
Issue Date: 21-Jan-2007
Publisher: American Institute of Physics
Journal Title: The Journal of Chemical Physics
Volume: 126
Issue: 3
Start Page: 034501
Publisher DOI: 10.1063/1.2424710
PMID: 17249878
Abstract: Structural and dynamical properties of the hydration of Li+, Na+, and K+ in liquid water at ambient conditions were studied by first principles molecular dynamics. Our simulations successfully captured the different hydration behavior shown by the three alkali ions as observed in experiments. The present analyses of the dependence of the self-diffusion coefficient and rotational correlation time of water on the ion concentration suggest that Li+ (K+) is certainly categorized as a structure maker (breaker), whereas Na+ acts as a weak structure breaker. An analysis of the relevant electronic structures, based on maximally localized Wannier functions, revealed that the dipole moment of H2O molecules in the first solvation shell of Na+ and K+ decreases by about 0.1 D compared to that in the bulk, due to a contraction of the oxygen lone pair orbital pointing toward the metal ion. ©2007 American Institute of Physics
Rights: Copyright © 2007 American Institute of Physics
Type: article
Appears in Collections:創成研究機構 (Creative Research Institution) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 寺倉 清之

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