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Molecular Dynamics Study on the Mechanical Deformation of Hydrated Perfluorosulfonic Acid Polymer Membranes
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-09-22 00:00:00 , DOI: 10.1021/acs.jpcc.7b05719 An-Tsung Kuo 1 , Atsushi Tanaka 2 , Jun Irisawa 2 , Wataru Shinoda 1 , Susumu Okazaki 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-09-22 00:00:00 , DOI: 10.1021/acs.jpcc.7b05719 An-Tsung Kuo 1 , Atsushi Tanaka 2 , Jun Irisawa 2 , Wataru Shinoda 1 , Susumu Okazaki 1
Affiliation
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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.
中文翻译：
水合全氟磺酸聚合物膜机械变形的分子动力学研究
已经提出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分含量的PFSA不同当量（EW）组成的水合膜的结构和动力学性质。模拟表明，膜的杨氏模量和屈服应力随含水量的增加而降低，其定性与实验观察结果吻合良好。当PFSA膜沿特定轴拉伸时，离聚物主链沿拉伸方向延伸并彼此平行排列。离聚物主链的伸长在低水含量下增强了水合氢离子在拉伸方向上的扩散性。但是，在高水含量下，侧链的方向垂直于拉伸方向，以便与游离水合氢离子缔合。这导致较低的水合氢离子迁移率。此外，较高的EW PFSA比较低的EW PFSA在拉伸方向上排列更好。拉伸对质子传输的影响在较高的EW PFSA膜中更为明显。
更新日期：2017-09-22
中文翻译：
水合全氟磺酸聚合物膜机械变形的分子动力学研究
已经提出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分含量的PFSA不同当量（EW）组成的水合膜的结构和动力学性质。模拟表明，膜的杨氏模量和屈服应力随含水量的增加而降低，其定性与实验观察结果吻合良好。当PFSA膜沿特定轴拉伸时，离聚物主链沿拉伸方向延伸并彼此平行排列。离聚物主链的伸长在低水含量下增强了水合氢离子在拉伸方向上的扩散性。但是，在高水含量下，侧链的方向垂直于拉伸方向，以便与游离水合氢离子缔合。这导致较低的水合氢离子迁移率。此外，较高的EW PFSA比较低的EW PFSA在拉伸方向上排列更好。拉伸对质子传输的影响在较高的EW PFSA膜中更为明显。
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