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首页> 外文期刊>International Journal of Electrochemical Science >Influence to the Structure and Dynamics of Hydrated Ca2+ and Water Molecules in CaCl2 Aqueous Solution Caused by External AC Electric Field: A Mechanism Study by Molecular Dynamics Simulation
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Influence to the Structure and Dynamics of Hydrated Ca2+ and Water Molecules in CaCl2 Aqueous Solution Caused by External AC Electric Field: A Mechanism Study by Molecular Dynamics Simulation

机译：外部交流电场对CaCl 2 水溶液中水合Ca 2 + 和水分子的结构和动力学的影响：分子动力学模拟的机理研究

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摘要

In the present study systematic long time (1112-2500 ns) non-equilibrium molecular dynamics (MD)simulation have been carried out at the first time to study structural and dynamical properties of2+ hydrated Ca and water molecules in CaCl2 aqueous solutions with an external AC electric fieldproduced by the electronic anti-fouling (EAF) system. The result of this study can help to understandsome mechanism of electronic anti-fouling. Our simulations reveal the change of structure and2+ dynamics of hydrated Ca and water molecules under external AC electric field with differentfrequencies and amplitude values respectively. Within the range of electric field frequencies and2+ amplitude values in this paper, it was found that radius of the hydrated Ca changed smaller. Under2+ the electric field of 400 KHz and 70 v/m, the radius of the hydrated Ca had the smallest value. All2+ electric field with different frequencies or amplitude values in our range could make the Ca 搘atercoordination number from 4 to 5 for the first water shell, but almost no influence to the second water2+ shell. Self-diffusion coefficient of Ca and water molecule changed larger under the external AC2+ electric field. Under the electric field of 400 KHz and 70 v/m, the self-diffusion coefficient of Ca hadthe biggest value. It was also found that changing electric field amplitude values was more effectivelyto increase the self-diffusion coefficient of water molecule than changing electric field frequencies.
机译：在本研究中，首次进行了系统的长时间（1112-2500 ns）非平衡分子动力学（MD）模拟，以研究带有外部AC的CaCl2水溶液中2+水合Ca和水分子的结构和动力学性质电子防污（EAF）系统产生的电场。这项研究的结果可以帮助理解电子防污垢的一些机理。我们的模拟揭示了在不同频率和振幅值的外部交流电场下，水合Ca和水分子的结构和2+动力学的变化。在本文的电场频率和2+振幅值范围内，发现水合Ca的半径变化较小。在400 KHz和70 v / m的2+电场下，水合Ca的半径最小。在我们的范围内具有不同频率或振幅值的所有2+电场可使第一个水壳的Ca配位数从4变为5，但对第二个水壳几乎没有影响。在外部AC2 +电场作用下，Ca和水分子的自扩散系数变化较大。在400 KHz和70 v / m的电场下，Ca的自扩散系数最大。还发现改变电场振幅值比改变电场频率更有效地增加水分子的自扩散系数。

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