We have investigated the nanostructure of five ionenes based on three different benzimidazolium- and imidizolium-based backbones as a function of hydration using atomistic molecular dynamics simulations supplemented with X-ray scattering. All five samples reveal sponge-like nanostructures with near-complete percolation, even at low degrees of hydration, and no evidence of long-range phase separation. Analysis of the structure and ion dynamics shows that, while connectivity is highest among the samples functionalized with methyl alkylating units, the ionic pathways in the imidizolium-based backbones functionalized with butyl alkylating units are less tortuous, leading to faster ion diffusion at low water content.

中文翻译：

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Ionene 结构对离子淌度的影响


我们使用原子分子动力学模拟并辅以 X 射线散射，研究了基于三种不同的基于苯并咪唑鎓和咪唑鎓骨架的水合函数的五种离子的纳米结构。所有五个样品都揭示了海绵状纳米结构，即使在低水合度下也具有近乎完全的渗流作用，并且没有长距离相分离的证据。结构和离子动力学分析表明，虽然用甲基烷基化单元官能化的样品中的连通性最高，但用丁基烷基化单元官能化的亚胺唑基主链中的离子途径不那么曲折，导致在低含水量下离子扩散更快。