Interaction between Water and Alkali Metal Ions and Its Temperature Dependence Revealed by Oxygen K-Edge X-ray Absorption Spectroscopy,The Journal of Physical Chemistry B

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Interaction between Water and Alkali Metal Ions and Its Temperature Dependence Revealed by Oxygen K-Edge X-ray Absorption Spectroscopy
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2017-11-20 00:00:00 , DOI: 10.1021/acs.jpcb.7b09789
Masanari Nagasaka _{1,

2} , Hayato Yuzawa ₁ , Nobuhiro Kosugi _{1,

2}

Affiliation

Interaction between water molecules and alkali metal ions in aqueous salt solutions has been studied by the oxygen K-edge soft X-ray absorption spectroscopy (XAS) in transmission mode. In the measurement of several alkali halide aqueous solutions with different alkali chlorides (Li, Na, and K) and different sodium halides (Cl, Br, and I), the pre-edge component arising from the hydration water molecules shows a blue shift in peak energy as strongly depending on cations but not on anions. In the temperature dependent measurement, the pre-edge component arising from water molecules beyond the first hydration shell shows the same behavior as that of pure liquid water. On the other hand, the pre-edge component arising from water molecules in the first hydration shell of Li⁺ ions is not evidently dependent on the temperature, indicating that the hydration water molecules are more strongly bound with Li⁺ ions than the other water molecules. These experimental results are supported by the results of radial distribution functions of the first hydration shell and their temperature dependence, evaluated by molecular dynamics simulations.

中文翻译：

水和碱金属离子之间的相互作用以及氧K边X射线吸收光谱揭示的温度依赖性

已通过透射模式下的氧K边缘软X射线吸收光谱法（XAS）研究了盐水溶液中水分子与碱金属离子之间的相互作用。在使用不同的碱金属氯化物（Li，Na和K）和不同的卤化钠（Cl，Br和I）的几种碱金属卤化物水溶液的测量中，由水合水分子产生的前缘组分显示出蓝移。峰值能量强烈取决于阳离子，而不取决于阴离子。在与温度相关的测量中，由超出第一水合壳的水分子产生的前缘成分显示出与纯液态水相同的行为。另一方面，Li ⁺的第一个水合壳中的水分子产生的前缘成分离子显然不依赖于温度，这表明水合水分子与Li ⁺离子的结合比其他水分子更牢固。这些实验结果得到了第一水合壳的径向分布函数及其温度依赖性的结果的支持，并通过分子动力学模拟对其进行了评估。

更新日期：2017-11-21

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