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采用分子动力学模拟的方法在 2 98 1 5K及无限稀释条件下对Li+、Na+、K+、F- 、Cl- 5种单个离子的水化现象进行研究 模拟得到了离子溶液体系一幅清晰的微观物理图像 ,阳离子周围的水分子以氧来靠近阳离子 ,而阴离子周围的水分子则以其中某一个氢来逼近阴离子 提出了一个“水化因子”的新概念来定量地表征离子水化的强弱 ,阳离子水化的强弱顺序为Li+>Na+>K+ 阴离子水化强弱顺序为F- >Cl- 对于水化作用较强的Li+,其虽有第二配位圈 ,但并无水化 离子的Pauling半径大小是决定离子水化强弱的关键因素 ,这些信息将为建立相应的分子热力学模型提供基础
The hydration phenomenon of Li +, Na +, K +, F- and Cl- ions of single species under the conditions of 2 98 1 5K and infinite dilution was studied by molecular dynamics simulation. A clear microscopic In the physical image, the water molecules around the cation come close to the cation with oxygen, while the water molecules around the anion close to the anion with one of them. A new concept of “hydration factor” is proposed to quantitatively characterize the strength of ion hydration , The order of hydration of cation is Li +> Na +> K + The order of hydration of anion is F-> Cl-. For hydration Li +, although there is the second coordination ring, but there is no hydration ion The Pauling radius is a key factor determining the strength of ion hydration. This information will provide the basis for establishing the corresponding molecular thermodynamic model