(346ap) All-Atom Molecular Dynamics Study for O2 Permeation in a Nafion Polyelectrolyte Membrane
AIChE Annual Meeting
2020
2020 Virtual AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)
Wednesday, November 18, 2020 - 8:00am to 9:00am
Nafion, a perfluorosulfonic acid polymer, is the most widely studied polymeric electrolyte for Polymer electrolyte fuel cell (PEFC) applications due to its good mechanical properties, chemical stability, and high ionic conductivity.1 In the cathode catalyst layer of PEFC, an ionomer with which the catalyst is covered is very important on the point of transferring protons to the catalytic surface on the cathode side. On the other hand, it is said that ionomer interferes with oxygen permeation to the catalytic surface.2 Nevertheless, O2 permeation can be increased either through higher diffusivity or higher solubility. However, these two parameters depend on porosity, tortuosity, and favorable O2-Nafion interactions.3 In this work we use molecular dynamics simulations to investigate oxygen permeability in bulk Nafion, and how these permeabilities are affected by polymer chain length and side chain moieties. Understanding these effects will help in the design of new perfluorosulfonic acid (PFSA) membrane materials.
References:
- Ryosuke Jinnouchi, Kenji Kudo, Naoki Kitano, Yu Morimoto. âMolecular Dynamics Simulations on O2 Permeation through Nafion Ionomer on Platinum Surfaceâ. (2016) Electrochim. Acta 188: 767-776.
- Yuya Kurihara, Takuya Mabuchi, Takashi Tokumasu. âMolecular Simulation of Oxygen Permeation through Ionomer in Catalyst Layerâ. (2014) ECS Trans 64: 559-565.
- Tomonori Kawakami, Isamu Shigemoto, Nobuyuki Matubayasi. âStructure and permeability of ionomers studied by atomistic molecular simulation combined with the theory of solutions in the energy representationâ. (2018) J. Chem. Phys. 148, 214903.