Dependence of ion hydration on the sign of the ion's charge
Dependence of ion hydration on the sign of the ion's charge
复制标题
DOI：
10.1063/1.1829036
复制
发表时间：
2005-01-08
影响因子：
4.4
通讯作者：
Grossfield, A
中科院分区：
文献类型：
--
作者：
Grossfield, A
利用分子动力学模拟方法研究了简单离子在水溶液中的溶剂化过程。以前的模拟使用这种潜力表明，阴离子更有利地在水中溶剂化比阳离子。目前的工作是试图解释这一结果，通过检查离子对周围的水结构的影响，特别关注的第一溶剂化壳层及其与周围水的相互作用。我们的结论是，虽然第一溶剂化壳周围的阳离子离子之间的竞争和水-水的相互作用受挫，溶剂化的阴离子是兼容的良好的水-水的相互作用。(C)2005年美国物理学会。
The solvation of simple ions in water is studied using molecular dynamics simulations with a polarizable force field. Previous simulations using this potential demonstrated that anions are more favorably solvated in water than cations. The present work is an attempt to explain this result by examining the effects of ions on the surrounding water structure, with particular focus on the first solvation shell and its interactions with the surrounding water. We conclude that while the first solvation shell surrounding cations is frustrated by competition between ion-water and water-water interactions, solvation of anions is compatible with good water-water interactions. (C) 2005 American Institute of Physics.