Heuft J M, Meijer E J
Van't Hoff Institute for Molecular Sciences, Universiteit van Amsterdam, Nieuwe Achtergracht 166, NL-1018 WV Amsterdam, The Netherlands.
J Chem Phys. 2005 Sep 1;123(9):94506. doi: 10.1063/1.2013209.
We study the solvation of iodide in water using density functional theory based molecular-dynamics simulations. Detailed analysis of the structural and dynamical properties of the first solvation shell is presented, showing a disruptive influence of the ion on the local water structure. Iodide-water hydrogen bonding is weak, compared to water-water hydrogen bonds. This effective repulsive ion-water interaction leads to the formation of a quite unstructured solvation shell. The dynamics of water molecules surrounding the iodide is relatively fast. The intramolecular structural and electronical properties of water molecules around the ion are not affected.
我们使用基于密度泛函理论的分子动力学模拟研究了碘离子在水中的溶剂化作用。文中给出了对第一溶剂化层的结构和动力学性质的详细分析，结果表明该离子对局部水结构有破坏作用。与水分子间的氢键相比，碘离子与水之间的氢键较弱。这种有效的离子 - 水排斥相互作用导致形成一个相当无结构的溶剂化层。围绕碘离子的水分子动力学相对较快。离子周围水分子的分子内结构和电子性质不受影响。
