Impact of Ion–Ion Correlated Motion on Salt Transport in Solvated Ion Exchange Membranes,ACS Macro Letters

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Impact of Ion–Ion Correlated Motion on Salt Transport in Solvated Ion Exchange Membranes
ACS Macro Letters ( IF 5.1 ) Pub Date : 2022-10-24 , DOI: 10.1021/acsmacrolett.2c00361
Nico Marioni ₁ , Zidan Zhang ₁ , Everett S Zofchak ₁ , Harnoor S Sachar ₁ , Sanket Kadulkar ₁ , Benny D Freeman ₁ , Venkat Ganesan ₁

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The influence of dynamical ion–ion correlations and ion pairing on salt transport in ion exchange membranes remain poorly understood. In this study, we use the framework of Onsager transport coefficients within atomistic molecular dynamics simulations to study the impact of ion–ion correlated motion on salt transport in hydrated polystyrene sulfonate membranes and compare with the results from aqueous salt solutions. At sufficiently high salt concentrations, cation–anion dynamical correlations exert a significant influence on both salt diffusivities and conductivities. Anion–anion distinct correlations, arising from the imbalance between the concentration of free (mobile) cations and anions, and the retarding effect of the fixed charge groups on cations, proves to be an additional important feature for polymer membranes. Our results demonstrate that dynamical correlations should become an important consideration in experimental measurements of salt diffusivities and conductivities for non-dilute salt solutions in polymer membranes.

中文翻译：

离子-离子相关运动对溶剂化离子交换膜中盐传输的影响

动态离子-离子相关性和离子配对对离子交换膜中盐传输的影响仍然知之甚少。在这项研究中，我们使用原子分子动力学模拟中的 Onsager 传输系数框架来研究离子-离子相关运动对水合聚苯乙烯磺酸盐膜中盐传输的影响，并与盐水溶液的结果进行比较。在足够高的盐浓度下，阳离子-阴离子动力学相关性对盐扩散系数和电导率均有显着影响。由于自由（移动）阳离子和阴离子浓度之间的不平衡以及固定电荷基团对阳离子的阻滞作用，阴离子 - 阴离子明显相关性被证明是聚合物膜的另一个重要特征。

更新日期：2022-10-24

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