Transfer of an erbium ion across the water/dodecane interface: Structure and thermodynamics via molecular dynamics simulations
Transfer of an erbium ion across the water/dodecane interface: Structure and thermodynamics via molecular dynamics simulations
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DOI：
10.1016/j.cplett.2019.136825
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发表时间：
2019-12-16
影响因子：
2.8
通讯作者：
Benjamin, Ilan
中科院分区：
文献类型：
--
作者：
Karnes, John J.;Villavicencio, Nathan;Benjamin, Ilan
通过分子动力学模拟研究了Er ~（3+）离子在水/十二烷界面上迁移的热力学和结构变化。我们表明，Er 3+离子转移作为一个高度保守的8-水配位物种，并涉及到显着的界面水结构的扰动转移。几个结构特性被用来量化这个过程。离子提取过程的影响进行了讨论。
The thermodynamics and structural changes involved in the transfer of the Er3+ ion across the water/dodecane interface are investigated by molecular dynamics simulations. We show that the Er3+ ion is transferred as a highly conserved 8-water coordinated species and that the transfer involves significant perturbation of the interfacial water structure. Several structural properties are used to quantify this process. Implications for the ion extraction process are discussed.