Proton Solvation and Transport in Realistic Proton Exchange Membrane Morphologies
Proton Solvation and Transport in Realistic Proton Exchange Membrane Morphologies
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真实质子交换膜形态中的质子溶解和传输
DOI：
10.1021/acs.jpcc.5b11168
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发表时间：
2016
影响因子：
3.7
通讯作者：
G. Voth
中科院分区：
文献类型：
--
作者：
J. Savage;G. Voth
了解全氟磺酸(PFSA)膜的形态在确定其质子传输行为中的作用，对于开发下一代质子交换膜燃料电池至关重要。在这项研究中，我们建立了从SAXS实验结果中提出的三种最真实的PFSA形态的大规模模拟模型，然后考察了这些模型的阳离子溶剂化和输运性质。在分子动力学平衡后，我们发现束的形态立即变平成带，这与局部平坦模型一致。片层模型是局部平坦模型的极端版本，表现出太快的动力学性质和太低的密度。随机模型与实验结果吻合较好，而捆绑模型的总体一致性最好。将钠作为共离子添加到体系中，使水的结构变得不那么规整，虽然这不会影响水的传输，但它会减缓所有离子的传输。
Understanding the role of morphology of perfluorosulfonic acid (PFSA) membranes in defining their proton transport behavior is crucial for the development of the next generation of proton exchange membrane fuel cells. In this study, we build large-scale simulation models of three of the most realistic PFSAs morphologies proposed from the results of SAXS experiments and then examine the cation solvation and transport properties of these models. Upon equilibration with molecular dynamics, we find that the bundle morphology immediately flattens into ribbons, in agreement with the locally flat model. The lamellar model, the extreme version of the locally flat model, shows much too fast dynamical properties and too low density. The random model shows acceptable agreement with experiment; however, the bundle model shows the best overall agreement. The addition of sodium as a co-ion to the system makes the water less structured, and while this does not affect water transport it does slows all ionic transport.
影响因子：
5.5
作者：
Yamashita,Takefumi;Peng,Yuxing;Knight,Chris;Voth,GregoryA
通讯作者：
Voth,GregoryA