Molecular Dynamics Simulation for the Impact of External Electric Fields on CaCl2 Aqueous Solution

doi:10.1007/s40242-016-6106-6

Chemical Research in Chinese Universities ›› 2016, Vol. 32 ›› Issue (4): 641-646.doi: 10.1007/s40242-016-6106-6

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Molecular Dynamics Simulation for the Impact of External Electric Fields on CaCl₂ Aqueous Solution

HAN Yong, ZHU Lilan, ZHANG Yuyan

School of Electrical Engineering, Yanshan University, Qinhuangdao 066004, P. R. China

Received:2016-03-23 Revised:2016-05-07 Online:2016-08-01 Published:2016-05-30
Contact: HAN Yong E-mail:hanyong_hit@163.com
Supported by:
Supported by the National Natural Science Foundation of China(No.51408525).

Abstract

Abstract:

Non-equilibrium molecular dynamics(MD) simulations were performed according to the electronic anti-fouling technology, and some structural parameters and dynamic parameters of CaCl₂ aqueous solution were taken as indicators to compare the different effect on the anti-fouling performance by applying different electric fields. The results show that electric fields can effectively decrease the viscosity of CaCl₂ aqueous solution and enhance the ionic activity by enlarging the self-diffusion coefficient. In addition, with the same electric field strength, the electrostatic field is more effective at decreasing the viscosity of CaCl₂ aqueous solution and increasing the self-diffusion coefficient of water molecules, while the alternating electric field is more effective at increasing the self-diffusion coefficient of Ca²⁺. Furthermore, an alternating electric field with different frequencies was applied; the results show that an 800 kHz frequency is most effective to decrease the viscosity, and a 700 kHz frequency is most effective to enhance the self-diffusion coefficient of water molecule. Otherwise, 400 kHz is most effective to enhance the self-diffusion coefficient of Ca²⁺. Additionally, by studying the change of structure parameters, it was concluded that an external electric field can enhance the hydration between Ca²⁺ and coordinated water molecules, and the alterna- ting electric field is more effective in this respect.

Key words: Electronic anti-fouling(EAF), Molecular dynamics(MD) simulation, Viscosity, Self-diffusion coefficient, Structure parameter

HAN Yong, ZHU Lilan, ZHANG Yuyan. Molecular Dynamics Simulation for the Impact of External Electric Fields on CaCl₂ Aqueous Solution[J]. Chemical Research in Chinese Universities, 2016, 32(4): 641-646.

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Molecular Dynamics Simulation for the Impact of External Electric Fields on CaCl₂ Aqueous Solution

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