| 温度对质子交换膜扩散性能影响的分子动力学模拟 |
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| 引用本文： | 陈磊,林鸿,陶文铨.温度对质子交换膜扩散性能影响的分子动力学模拟[J].西安交通大学学报,2011,45(7):1-4,14. |
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| 作者姓名： | 陈磊 林鸿 陶文铨 |
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| 作者单位： | 西安交通大学热流科学与工程教育部重点实验室,710049,西安 |
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| 基金项目： | 国家自然科学基金重点资助项目(50636050) |
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| 摘 要： | 为了研究Nafion膜的微细观结构及其输运特性,针对目前广为采用的Nafion 117膜并基于Materials Studio软件平台构建了一种分子动力学计算模型,在温度分别为300、353 K时,对其实施了计算,得到了不同水含量下Nafion 117膜的元胞结构,并依据该模型计算了水分子和水合氢离子的扩散系数.模拟结果表明:质子交换膜元胞的密度随水含量的增加而下降,和实验值基本一致,最大偏差在8%以内(300 K);当温度升高时,膜元胞密度降低,这与温度升高、膜体积膨胀导致密度降低的宏观分析完全一致.同时,研究了膜水含量、温度对水分子和水合氢离子在膜内的扩散系数的影响,增加水含量可以提高膜的质子传导率,同一温度下水含量越大,水分子和水合氢离子的扩散系数越大,且同一水含量下温度越高,水分子和水合氢离子的扩散系数越大.
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| 关 键 词： | 分子动力学模拟 Materials Studio软件 扩散系数 Nafion117膜 |
Molecular Dynamics Simulation of Temperture Effect on Diffusion Process of Water and Proton in Proton Exchange Membrane |
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| CHEN Lei,LIN Hong,TAO Wenquan.Molecular Dynamics Simulation of Temperture Effect on Diffusion Process of Water and Proton in Proton Exchange Membrane[J].Journal of Xi'an Jiaotong University,2011,45(7):1-4,14. |
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| Authors: | CHEN Lei LIN Hong TAO Wenquan |
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| Institution: | CHEN Lei,LIN Hong,TAO Wenquan(Key Laboratory of Thermo-Fluid Science and Engineering,Ministry of Education,Xi'an Jiaotong University,Xi'an 710049,China) |
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| Abstract: | A molecular dynamics calculation model for the Nafion 117 membrane was constructed with the Materials Studio(MS) software platform to study its micro-structure and transport properties.From the calculation model,cell structure of the Nafion 117 membrane with different water content at 300 K and 353 K was obtained,respectively,and the predicted density values of simulated cell are in good agreement with the experimental data.Moreover,temperature has a significant effect on the diffusion coefficients of both ... |
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| Keywords: | molecular dynamics simulation Materials Studio software diffusion coefficient Nafion 117 |
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