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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Molecular Dynamics Study on the Mechanical Deformation of Hydrated Perfluorosulfonic Acid Polymer Membranes
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Molecular Dynamics Study on the Mechanical Deformation of Hydrated Perfluorosulfonic Acid Polymer Membranes

机译：水合全氟磺酸聚合物膜机械变形的分子动力学研究

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摘要

Mechanical deformation has been proposed to influence the proton conduction of perfluorosulfonic acid (PFSA) polymer membranes. We conducted a series of all-atom molecular dynamics simulations to understand how stretching affects the structural and dynamic properties of hydrated membranes composed of different equivalent weights (EWs) of PFSA at different water contents. The simulations reveal that the Young's modulus and yield stress of the membrane decreases with increasing water content, which is qualitatively in good agreement with experimental observations. When the PFSA membrane was stretched along a particular axis, the ionomer backbone chains became extended along the stretching direction and were aligned parallel to each other. The elongation of the ionomer backbone enhances hydronium ion diffusivity in the stretching direction at low water content. However, at high water content, the side chains orient themselves perpendicularly to the stretching direction in order to associate with free hydronium ions; this results in lower hydronium ion mobility. Furthermore, the higher EW PFSA is better aligned along the direction of stretching than the lower EW PFSA. The effect of stretching on proton transport is more pronounced in the higher EW PFSA membrane.
机译：已经提出了机械变形来影响全氟磺酸（PFSA）聚合物膜的质子传导。我们进行了一系列全原子分子动力学模拟，以了解拉伸如何影响由不同水含量的不同当量（EWS）的水合膜的结构和动态性能。仿真揭示了膜的模量和膜的屈服应力随着水含量的增加而降低，这与实验观察结果良好。当沿着特定轴拉伸PFSA膜时，离聚物骨架链沿拉伸方向延伸，并且彼此平行排列。离聚物骨架的伸长率在低含水量下升高拉伸方向上的纳温离子扩散率。然而，在高含水量下，侧链垂直于拉伸方向定向，以便与游离的氢化氢离子缔合;这导致较低的氢离子迁移率。此外，较高的EW PFSA沿着拉伸方向比下部EW PFSA更好地对准。在较高的PFSA膜中，拉伸对质子传输的影响更加明显。

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