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Reversal of Salt Concentration Dependencies of Salt and Water Diffusivities in Polymer Electrolyte Membranes
ACS Macro Letters ( IF 5.1 ) Pub Date : 2018-06-06 00:00:00 , DOI: 10.1021/acsmacrolett.8b00333
Dipak Aryal 1 , Venkat Ganesan 1
Affiliation  

Recent experimental results have shown that transport properties of salt ions and water in charged polymer membranes exhibit an intriguing dependence on salt concentration that is opposite to that seen in electrolyte solutions. Motivated by such observations, in this study we have used atomistic molecular dynamics simulations to investigate the molecular level mechanisms underlying the transport properties of salt solutions in charged polymer membranes. Our results are in qualitative agreement with experimental results and suggest that the mobility of the salt ions is influenced by electrostatic interactions with the charged groups in the polymer membrane. The mobility of water molecules is shown to arise as a consequence of the influence of salt on the hydration characteristics in solution and polymer electrolyte systems.

中文翻译:

聚合物电解质膜中盐和水扩散率对盐浓度依赖性的逆转

最近的实验结果表明,带电聚合物膜中盐离子和水的传输特性表现出对盐浓度的有趣依赖性,这与电解质溶液中的盐浓度相反。受这些观察的启发,在本研究中,我们使用原子分子动力学模拟来研究带电聚合物膜中盐溶液传输特性的分子水平机制。我们的结果与实验结果在定性上一致,并表明盐离子的迁移率受与聚合物膜中带电基团的静电相互作用的影响。水分子的流动性被证明是由于盐对溶液和聚合物电解质系统中的水合特性的影响而产生的。
更新日期:2018-06-06
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