Multipole moments of water molecules and the aqueous solvation of monovalent ions

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• 作者：Jocelyn M. Rodgers^a ; ^b ; Toshiko Ichiye^a ; ^{ti9@georgetown.edu}
• 关键词：Ion hydration shell ; Multipole models ; Non-polarizable water models ; Molecular dynamics simulations ; Sodium chloride ; Potassium chloride
• 刊名：Journal of Molecular Liquids
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：228
• 期：Complete
• 页码：54-62
• 全文大小：1206 K
• 卷排序：228

文摘

A multipole water model gives an orientational distribution of the first hydration shell of cations in agreement with AIMD. A four-site water model fails to capture certain water orientations in the cation hydration shell. The ion-water as well as water-water interactions must be truncated at the order of 1/r5. The orientations in the multipole water model may be responsible for chaotropic/kosmotropic properties of an ion.