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

作者：Han Yong^*; Zhu Lilan; Zhang Yuyan

来源：Chemical Research in Chinese Universities, 2016, 32(4): 641-646.

DOI：10.1007/s40242-016-6106-6

• Electronic anti-fouling(EAF)
• Molecular dynamics(MD) simulation
• Viscosity
• Self-diffusion coefficient
• Structure parameter

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 alternating electric field is more effective in this respect.

• 出版日期2016-8
• 单位燕山大学