Structure, Thermodynamics, and Dynamics of Thiocyanate Ion Adsorption and Transfer across the Water/Toluene Interface
Structure, Thermodynamics, and Dynamics of Thiocyanate Ion Adsorption and Transfer across the Water/Toluene Interface
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DOI：
10.1021/acs.jpcb.2c03956
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发表时间：
2022-07-21
影响因子：
3.3
通讯作者：
Benjamin, Ilan
中科院分区：
文献类型：
--
作者：
Benjamin, Ilan
分子动力学模拟被用来详细研究的结构，热力学和动力学参与的硫氰酸根离子（SCN-）的吸附和转移的水/甲苯界面。自由能，水化结构，和几个动力学性能的离子位置的函数沿着界面法线计算和对比与最近的实验。自由能分布在界面附近表现出局部最小值，对应于相对于本体水的吸附自由能为-6 kJ/mol，与实验合理一致。模拟提供了深入了解耦合到离子转移的水面波动，证明了水指状结构的形成，有助于转移过程。
Molecular dynamics simulations are used to examine in detail the structure, thermodynamics, and dynamics involve in the adsorption and transfer of the thiocyanate ion (SCN-) across the water/toluene interface. Free energy, hydration structure, and several dynamical properties as a function of the ion location along the interface normal are calculated and contrasted with recent experiments. The free energy profile exhibits a local minimum near the interface corresponding to adsorption free energy relative to bulk water of -6 kJ/mol, in reasonable agreement with experiments. The simulations provide insight into the water surface fluctuations that are coupled to the ion transfer, demonstrating formation of water finger-like structures assisting the transfer process.