摘要The hydration structure properties of different alkali metal ions with eight water molecules and potassium ions with different numbers of water molecules are studied using the mixed density functional theory, B3LYP, with 6-311G basis set. The hydration structures are obtained from structure optimization and the optimum numbers of water molecules in the innermost hydration shell for the alkali metal ions are found. Some useful information about the ion channel selectivity is presented.
Abstract：The hydration structure properties of different alkali metal ions with eight water molecules and potassium ions with different numbers of water molecules are studied using the mixed density functional theory, B3LYP, with 6-311G basis set. The hydration structures are obtained from structure optimization and the optimum numbers of water molecules in the innermost hydration shell for the alkali metal ions are found. Some useful information about the ion channel selectivity is presented.
AN Hai-Long;LIU Yu-Zhi;ZHANG Su-Hua;ZHAN Yong;ZHANG Hai-Lin. Properties of Hydrated Alkali Metals Aimed at the Ion Channel Selectivity[J]. 中国物理快报, 2008, 25(9): 3165-3168.
AN Hai-Long, LIU Yu-Zhi, ZHANG Su-Hua, ZHAN Yong, ZHANG Hai-Lin. Properties of Hydrated Alkali Metals Aimed at the Ion Channel Selectivity. Chin. Phys. Lett., 2008, 25(9): 3165-3168.
[1] Rempe S B, Pratt L R, Hummer G, Kress J D, Martin R L andRedondo A 2000 J. Am. Chem. Soc. 122 5 [2] Pratt L R and Rempe S B 1999 Simulation and Theory ofElectrostatic Interactions in Solution ed Pratt L R and Hummer G(New York: AIP) p 172 [3] Driesner T, Ha T K and Seward T M 2000 Geochimica etCosmochimica Acta 64 3007 [4] Holovko M, Druchok M and Bryk T 2004 Current Opinionin Colloid and Interface Science 9 64
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