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Hydration of alkali ions from first principles molecular dynamics revisited

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タイトル: Hydration of alkali ions from first principles molecular dynamics revisited
著者: Ikeda, Takashi 著作を一覧する
Boero, Mauro 著作を一覧する
Terakura, Kiyoyuki 著作を一覧する
発行日: 2007年 1月21日
出版者: American Institute of Physics
誌名: The Journal of Chemical Physics
巻: 126
号: 3
開始ページ: 034501
出版社 DOI: 10.1063/1.2424710
抄録: 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
資料タイプ: article
出現コレクション:雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

提供者: 寺倉 清之


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