Investigating the Influence of the Spacer Length on Anion-Exchange Membrane Properties Using a Reactive Molecular Model

IF 3.3 3区 化学 Q2 CHEMISTRY, PHYSICAL The Journal of Physical Chemistry C Pub Date : 2024-12-19 DOI:10.1021/acs.jpcc.4c07011
Thibaut Flottat, Benoit Latour, Florent Goujon, Patrice Hauret, Patrice Malfreyt
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Abstract

This study investigates the influence of the spacer length within anion-exchange membranes (AEMs) on their diffusion properties. Using reactive molecular dynamics with ReaxFF, three polyphenylene oxide (PPO)-based AEMs functionalized with trimethylamine (TMA) cationic groups at two hydration levels (λ = 10 and 20) were simulated at the molecular scale through three alkyl spacer chains lengths: methyl (PPO1-TMA), pentyl (PPO5-TMA), and decyl (PPO10-TMA). Our simulations capture the nanophase separation due to the amphiphilic nature of the simulated materials, where a water channel emerges to enable OH transport through Grotthuss and classical mechanisms. We find that the number of hydrogen bonds formed between OH and H2O molecules is a key parameter governing the diffusion properties of OH. At a lower hydration level, PPO1-TMA has the lowest diffusion properties, whereas PPO5 and PPO10-TMA membranes show the same diffusion because pentyl and decyl spacers bend and remain stuck on the backbone because of their hydrophobicity. At a higher hydration level, the three membranes exhibit identical diffusion properties, irrespective of their spacer length, as the OH molecule approaches its bulk-like behavior.

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本研究探讨了阴离子交换膜(AEM)中的间隔长度对其扩散特性的影响。利用 ReaxFF 的反应分子动力学,通过三种烷基间隔链长度:甲基(PPO1-TMA)、戊基(PPO5-TMA)和癸基(PPO10-TMA),在分子尺度上模拟了两种水合水平(λ = 10 和 20)下功能化三甲胺(TMA)阳离子基团的三种聚苯氧化物(PPO)基 AEM。我们的模拟捕捉到了模拟材料的两亲性质所导致的纳米相分离,在这种情况下,水通道出现了,从而可以通过 Grotthuss 和经典机制实现 OH- 传输。我们发现,OH- 和 H2O 分子之间形成的氢键数量是影响 OH- 扩散特性的关键参数。在较低的水合水平下,PPO1-TMA 的扩散性能最低,而 PPO5 和 PPO10-TMA 膜则表现出相同的扩散性能,这是因为戊基和癸基间隔物因其疏水性而弯曲并粘附在骨架上。在较高的水合水平下,三种膜表现出相同的扩散特性,无论其间隔物的长度如何,因为 OH- 分子的行为接近于块状。
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来源期刊
The Journal of Physical Chemistry C
The Journal of Physical Chemistry C 化学-材料科学:综合
CiteScore
6.50
自引率
8.10%
发文量
2047
审稿时长
1.8 months
期刊介绍: The Journal of Physical Chemistry A/B/C is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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