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Geometric and energetic considerations of surface fluctuations during ion transfer across the water-immiscible organic liquid interface
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2016-07-01 13:42:00 , DOI: 10.1063/1.4954331 John J. Karnes 1 , Ilan Benjamin 1
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2016-07-01 13:42:00 , DOI: 10.1063/1.4954331 John J. Karnes 1 , Ilan Benjamin 1
Affiliation
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Molecular dynamics simulations and umbrella sampling free energy calculations are used to examine the thermodynamics, energetics, and structural fluctuations that accompany the transfer of a small hydrophilic ion (Cl−) across the water/nitrobenzene interface. By examining several constrained interface structures, we isolate the energetic costs of interfacial deformation and co-transfer of hydration waters during the ion transfer. The process is monitored using both energy-based solvation coordinates and a geometric coordinate recently introduced by Morita and co-workers to describe surface fluctuations. Our simulations show that these coordinates provide a complimentary description of the water surface fluctuations during the transfer and are necessary for elucidating the mechanism of the ion transfer.
中文翻译：
在与水不混溶的有机液体界面上进行离子转移过程中表面波动的几何和能量考虑
分子动力学模拟和伞采样自由能计算用于检查的热力学，热力学和结构伴随一个小的亲水性离子（Cl组成的传输波动- ）在水/硝基苯界面。通过检查几个受约束的界面结构，我们隔离了离子转移过程中界面变形和水合水共转移的能量消耗。使用基于能量的溶剂化坐标和森田及其同事最近引入的用于描述表面波动的几何坐标对过程进行监控。我们的模拟表明，这些坐标提供了转移过程中水表面波动的补充描述，对于阐明离子转移的机理是必需的。
更新日期：2016-07-02
中文翻译：
在与水不混溶的有机液体界面上进行离子转移过程中表面波动的几何和能量考虑
分子动力学模拟和伞采样自由能计算用于检查的热力学，热力学和结构伴随一个小的亲水性离子（Cl组成的传输波动- ）在水/硝基苯界面。通过检查几个受约束的界面结构，我们隔离了离子转移过程中界面变形和水合水共转移的能量消耗。使用基于能量的溶剂化坐标和森田及其同事最近引入的用于描述表面波动的几何坐标对过程进行监控。我们的模拟表明，这些坐标提供了转移过程中水表面波动的补充描述，对于阐明离子转移的机理是必需的。
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