polymer膜中控制离子转运的纳米通道和纳米液滴
Nanochannels and nanodroplets in polymer membranes controlling ionic transport
摘要：
具有低吸水率的聚合物材料表现出高度不均匀的内部，其特征在于纳米液滴和纳米通道形式的水簇。在这里，根据我们最近的见解，从计算机模拟，我们认为，水簇结构有很大的影响，离子传输和选择性渗透聚合物膜。重要的是，我们证明了运输的两个关键量，离子扩散和聚合物内的溶剂化自由能，是非常敏感的水分子团簇的分子细节。特别是，我们强调水滴界面电位的意义和跳跃扩散通过瞬态水通道的性质。这些机制可以被收集和微调，以优化在广泛的应用中的离子传输的选择性。
英文摘要：
Polymer materials with low water uptake exhibit a highly heterogeneous interior, characterized by water clusters in the form of nanodroplets and nanochannels. Here, based on our recent insights from computer simulations, we argue that water cluster structure has large implications for ionic transport and selective permeability in polymer membranes. Importantly, we demonstrate that the two key quantities for transport, the ion diffusion and the solvation free energy inside the polymer, are extremely sensitive to molecular details of the water clusters. In particular, we highlight the significance of water droplet interface potentials and the nature of hopping diffusion through transient water channels. These mechanisms can be harvested and fine-tuned to optimize selectivity in ionic transport in a wide range of applications.
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