Atomistic insights into intermolecular formation of deep eutectic solvents and poly(acrylate) matrix and its application for the enhancing hydronium ion dynamics in proton-exchange membranes of fuel cells

IF 2.4 4区化学 Q3 CHEMISTRY, PHYSICAL

Ionics Pub Date : 2024-07-25 DOI:10.1007/s11581-024-05733-9

Sagynysh Nurmanova, Kazybek Aimaganbetov, Kairat Abdrakhmanov, Sergey Kolisnichenko, Nurlan Almas, Fariza Abugalieva, Gaukhar Kabdrakhimova, Omirzak Abdirashev

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Abstract

This study presents a comprehensive analysis of the intermolecular interactions and diffusion behavior in deep eutectic solvent (DES)-supported poly(acrylate) (PAA) systems, with a focus on enhancing hydronium (H₃O⁺) ion mobility for proton-exchange membranes (PEMs) in fuel cells. Using classical all-atom molecular dynamics (MD) simulations, we investigated the interactions within pure DES-supported PAA and hydrated DES-supported PAA matrices at hydration levels (HLs) 3 and 9. Radial distribution functions (RDFs) revealed significant interactions between the oxygen atoms of PAA and hydrogen atoms of DES components, with distinct variations at different HLs. Interaction energy calculations highlighted the evolving strengths of PAA-DES interactions, especially with choline, chloride, and urea, under varying hydration conditions. Diffusion coefficients indicated substantial enhancements in the mobility of H₃O⁺ ions and water molecules with increasing hydration, essential for effective proton transport. These findings underscore the critical role of water in facilitating dynamic restructuring and efficient proton conduction within the DES-supported PAA matrix, offering valuable insights for the development of advanced PEMs with tailored properties for fuel cell applications.

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分子间形成深共晶溶剂和聚（丙烯酸酯）基质的原子论见解及其在增强燃料电池质子交换膜中氢离子动力学中的应用

本研究全面分析了深共晶溶剂（DES）支撑的聚（丙烯酸酯）（PAA）体系中的分子间相互作用和扩散行为，重点是提高燃料电池中质子交换膜（PEM）的氢离子（H3O+）迁移率。利用经典的全原子分子动力学（MD）模拟，我们研究了纯 DES 支持的 PAA 和水合水平（HLs）为 3 和 9 的水合 DES 支持的 PAA 基质内部的相互作用。径向分布函数（RDF）显示 PAA 的氧原子和 DES 成分的氢原子之间存在显著的相互作用，在不同的水合水平下有明显的变化。相互作用能计算强调了 PAA-DES 在不同水合条件下相互作用强度的变化，尤其是与胆碱、氯化物和尿素的相互作用强度。扩散系数表明，随着水合度的增加，H3O+ 离子和水分子的流动性大幅提高，这对质子的有效运输至关重要。这些发现强调了水在促进 DES 支持的 PAA 基质内的动态重组和高效质子传导中的关键作用，为开发具有燃料电池应用定制特性的先进 PEM 提供了宝贵的见解。

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来源期刊

Ionics 化学-电化学

CiteScore

5.30

自引率

7.10%

发文量

427

审稿时长

2.2 months

期刊介绍： Ionics is publishing original results in the fields of science and technology of ionic motion. This includes theoretical, experimental and practical work on electrolytes, electrode, ionic/electronic interfaces, ionic transport aspects of corrosion, galvanic cells, e.g. for thermodynamic and kinetic studies, batteries, fuel cells, sensors and electrochromics. Fast solid ionic conductors are presently providing new opportunities in view of several advantages, in addition to conventional liquid electrolytes.