离子组对含有硫酸和酸组的新型 perfluorinated ionomer 的形态和运输特性的影响:一个分子动力学研究
Zongwei Zhang1, Rui Cui1, Xuesong Jiang1,2
1School of Chemistry & Chemical Engineering, Frontiers Science Center for Transformative Molecules, Shanghai Key Laboratory of Electrical Insulation and Thermal Aging, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai, 200240, China. chunyangyu@sjtu.edu.cn.
Physical chemistry chemical physics : PCCP
|April 15, 2024
概括
在高化质子交换膜 (PEMs) 中组合硫酸和酸组,产生复杂的形态. 这种双离子方法影响水和离子运输,为设计先进的燃料电池膜提供了洞察力.
科学领域:
- 材料科学 材料科学 材料科学
- 电化学 电化学 电化学
- 计算化学的计算化学
背景情况:
- 质子交换膜 (PEMs) 对燃料电池性能至关重要.
- 在PEM中将酸和硫酸组结合起来,可以提高燃料电池的效率.
- 这些双离子组之间的相互作用及其对膜性质的影响需要进一步研究.
研究的目的:
- 研究一种具有硫酸和酸组 (PFSA-PFPA) 的新型高化PEM中的形态,运输特性和离子群效应.
- 用经典分子动力学模拟来比较PFSA-PFPA与其相应的同聚合物的特性.
主要方法:
- 经典的分子动力学模拟.
- 分析形态,水群演变和相位分离.
- 计算水分子的自我扩散系数.
- 研究水和离子的分子级协调和动态.
主要成果:
- 已证实将水友性和疏水性领域分为相分离,这是由水集群演变所驱动的.
- PFSA-PFPA表现出复杂的形态与相互连接的水域.
- 在PFSA-PFPA中的水运输是同聚合物之间的中间体,受到形态学的强烈影响.
- 观察到硫酸和酸组与水和离子的显著分子级相互作用.
结论:
- 硫酸和酸组的相互作用导致PEM中独特的形态特征和运输特性.
- 酸组周围强大的静电相互作用影响离子动态和膜形态.
- 这项研究为双离子PEM中的结构-性质关系提供了分子洞察力,指导了高性能燃料电池材料的设计.
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