DIFFUSION PROCESSES OF WATER AND PROTON IN PROTON EXCHANGE MEMBANE USING MOLECULAR DYNAMICS SIMULATION

摘要：

In this paper a molecular dynamics calculation model for the Nafion 117 membrane is constructed by Materials Studio (MS) software to study its microstructure and transport properties. Based on the calculation model, cell structures of different water content of Nafion 117 membrane are obtained and the predicted density values of simulated cell are in good agreement with experimental data. Meanwhile, the diffusion processes of water molecules and hydrogen ions in the membrane are studied, respectively. The predicted diffusion coefficients of both water molecules and hydrogen ions increase with the water content, which agrees well with the variation trend of experimental data. The reasons for the deviation between numerical results and the experiment values in literature are analyzed.

作者: Lei Chen Hong Lin Wen-Quan Tao

作者单位: School of Energy & Power Engineering, Xian Jiaotong University, Xian 710049, China

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 403-413

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）