Impact of Ionene Architecture on Ion Mobility

IF 5.1 1区化学 Q1 POLYMER SCIENCE

Macromolecules Pub Date : 2024-11-02 DOI:10.1021/acs.macromol.4c01217

Eric M. Schibli, Colton Lohn, Adrian Yeung, Steven Holdcroft, Barbara J. Frisken

引用次数: 0

Abstract

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.

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离子烯结构对离子迁移率的影响

我们利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苯并咪唑和咪唑骨架的五种离子烯的纳米结构与水合作用的关系。所有五个样品都显示出海绵状的纳米结构，即使在水合度较低的情况下也具有近乎完全的渗透性，而且没有长程相分离的迹象。对结构和离子动力学的分析表明，虽然甲基烷基化单元官能化的样品的连通性最高，但丁基烷基化单元官能化的咪唑基骨架的离子通道不那么曲折，因此在低含水量时离子扩散速度更快。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Macromolecules 工程技术-高分子科学

CiteScore

9.30

自引率

16.40%

发文量

942

审稿时长

2 months

期刊介绍： Macromolecules publishes original, fundamental, and impactful research on all aspects of polymer science. Topics of interest include synthesis (e.g., controlled polymerizations, polymerization catalysis, post polymerization modification, new monomer structures and polymer architectures, and polymerization mechanisms/kinetics analysis); phase behavior, thermodynamics, dynamic, and ordering/disordering phenomena (e.g., self-assembly, gelation, crystallization, solution/melt/solid-state characteristics); structure and properties (e.g., mechanical and rheological properties, surface/interfacial characteristics, electronic and transport properties); new state of the art characterization (e.g., spectroscopy, scattering, microscopy, rheology), simulation (e.g., Monte Carlo, molecular dynamics, multi-scale/coarse-grained modeling), and theoretical methods. Renewable/sustainable polymers, polymer networks, responsive polymers, electro-, magneto- and opto-active macromolecules, inorganic polymers, charge-transporting polymers (ion-containing, semiconducting, and conducting), nanostructured polymers, and polymer composites are also of interest. Typical papers published in Macromolecules showcase important and innovative concepts, experimental methods/observations, and theoretical/computational approaches that demonstrate a fundamental advance in the understanding of polymers.