离子
卤化物
溶剂化壳
化学物理
碱金属
化学
分子
离子键合
水溶液
协调数
分子动力学
中子散射
束缚水
无机化学
散射
计算化学
物理化学
溶剂化
有机化学
物理
光学
作者
Zhuanfang Jing,Yongquan Zhou,Toshio Yamaguchi,Kōji Yoshida,Kazutaka Ikeda,Koji Ohara,Guangguo Wang
标识
DOI:10.1021/acs.jpclett.3c01302
摘要
Ion hydration in aqueous solutions plays a paramount role in many fields. Despite many studies on ion hydration, the nature of ion hydration is not consistently understood at the molecular level. Combining neutron scattering (NS), wide-angle X-ray scattering (WAXS), and molecular dynamics (MD), we quantify the ionic hydration degree (hydration ability) systematically for a series of alkali metal and halide ions based on static and dynamic hydration numbers. The former is based on the orientational correlation of water molecules bound to an ion derived from the positional information from NS and WAXS. The latter is defined as the mean number of water molecules remaining in the first coordination shell of an ion over a residence time of bound water molecules around the ion from MD. The static and dynamic hydration numbers distinguish hydration from coordination and quantify the ionic hydration degree, which provides a valuable reference for understanding various phenomena in nature.
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