Diluted CsI solution as well as artificial single Cs⁺ and I⁻ solutions are investigated by first principles molecular dynamics. It is revealed that the ions mainly affect water molecules within the first solvation shell, meanwhile shifting the water dipole moment distributions to smaller value regions. However, the water dynamics in terms of residence time, hydrogen bond dynamics and water reorientational dynamics is quite different in different simulated systems. Comparing the results from diluted CsI solution to single ion solutions, no cooperative or additive effect of ion pair is evident at the time scale of hundred picosecond.

中文翻译：

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水离子相互作用的第一性原理分子动力学研究：以稀释的CsI溶液为例

稀释液的CsI以及人造单铯⁺和我^-的解决方案是通过第一原理分子动力学研究。结果表明，离子主要影响第一溶剂化壳内的水分子，同时将水的偶极矩分布转移到较小的数值区域。但是，在不同的模拟系统中，就停留时间，氢键动力学和水再定向动力学而言，水动力学是完全不同的。将稀释的CsI溶液与单离子溶液的结果进行比较，在100皮秒的时间范围内，没有明显的离子对协同或累加作用。