Citation: ZHU Su-Hua, YAN Liu-Ming, JI Xiao-Bo, SHAO Chang-Le, LU Wen-Cong. Electroosmotic Drag of Water in Hydrated Potassium Perfluorosulfonated Polymer Membrane in External Electric Fields[J]. Acta Physico-Chimica Sinica, ;2010, 26(10): 2659-2665. doi: 10.3866/PKU.WHXB20100934 shu

Electroosmotic Drag of Water in Hydrated Potassium Perfluorosulfonated Polymer Membrane in External Electric Fields

1.
1. College of Material Science and Engineering, Shanghai University, Shanghai 200444, P. R. China;
2. Department of Chemistry, College of Science, Shanghai University, Shanghai 200444, P. R. China;
3. College of Physics and Electronic Engineering, Changshu Institute of Technology, Changshu 215500, Jiangsu Province, P. R. China

Received Date: 29 April 2010
Available Online: 27 September 2010
Fund Project: 国家自然科学基金(20873081) (20873081)上海市科委纳米专项(0952nm01300)资助项目 (0952nm01300)

The electroosmotic drag and the corresponding mechanism of water molecules in hydrated potassiumperfluorosulfonate electrolyte polymer membrane were studied using molecular dynamics simulations, and therelationship between the membrane structure and electroosmotic drag characteristics was analyzed. It is concluded thatvelocities of both H₂O and K⁺obey the Maxwell velocity distribution function without external electric field applied. Ifan appropriate electric field is applied, the velocities of H₂O and K⁺still obey the Maxwell velocity distribution in thedirection perpendicular to the electric field, and obey the peak shifted Maxwell velocity distribution in the directionparallel to the electric field. The peak shifting velocities coincide with the average transport velocities of H₂O and K⁺ induced by the applied electric field, and could be applied to evaluate the electroosmotic drag coefficient of water. Theresults also show that the average number of water molecules in the first coordination shell of K ⁺is 4.04, and theaverage transport velocity of these water molecules is about 57% of that of K ⁺. The electroosmotic drag coefficientcontributed by these water molecules is about 77% of total the electroosmotic drag coefficient(2.97) .
- Molecular dynamics simulation,
- Proton exchange membrane,
- External electric field,
- Electroosmotic drag,
- Velocity distribution function
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