Institute of Fundamentals and Advanced Technology, Hyundai Motor Company, 37 Cheoldobangmulgwan-ro, Uiwang-si, Gyeonggi-do, 16082, Republic of Korea.
Sci Rep. 2020 Dec 16;10(1):22014. doi: 10.1038/s41598-020-77971-6.
Performance and durability of polymer electrolyte membrane are critical to fuel cell quality. As fuel cell vehicles become increasingly popular, membrane fundamentals must be understood in detail. Here, this study used molecular dynamic simulations to explore the morphological effects of perfluorosulfonic acid (PFSA)-based membranes on ionic conductivity. In particular, I developed an intuitive quantitative approach focusing principally on hydronium adsorbing to, and desorbing from, negatively charged sulfonate groups, while conventional ionic conductivity calculations featured the use of mean square displacements that included natural atomic vibrations. The results revealed that shorter side-chains caused more hydroniums to enter the conductive state, associated with higher ion conductivity. In addition, the hydronium path tracking showed that shorter side-chains allowed hydroniums to move among host groups, facilitating chain adsorption, in agreement with a mechanism suggested in earlier studies.
聚合物电解质膜的性能和耐久性对燃料电池的质量至关重要。随着燃料电池汽车越来越受欢迎，必须详细了解膜的基本原理。在这项研究中，使用分子动力学模拟来探索基于全氟磺酸 (PFSA) 的膜对离子电导率的形态影响。具体来说，我开发了一种直观的定量方法，主要侧重于质子吸附到带负电荷的磺酸盐基团上以及从其解吸，而传统的离子电导率计算则使用包括自然原子振动的均方位移。结果表明，较短的侧链会导致更多的质子进入导电状态，从而提高离子电导率。此外，质子路径跟踪表明，较短的侧链允许质子在主体基团之间移动，从而促进链吸附，这与早期研究中提出的机制一致。
