Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 21, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.5018884
Keywords
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Funding
- New Energy and Industrial Technology Development Organization (NEDO)
- Japan Society for the Promotion of Science [JP15K13550, JP26240045]
- Elements Strategy Initiative for Catalysts & Batteries from the Ministry of Education, Culture, Sports, Science, and Technology
- Post-K Supercomputing Project from the Ministry of Education, Culture, Sports, Science, and Technology
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Ionomers play a key role in forming the catalyst layer of polymer electrolyte fuel cells. In the present work, we performed atomistic molecular dynamics simulations and free-energy calculations with the energy-representation method for sulfonated polyethersulfone (SPES) and its derivatives toward the rational design of ionomers for carbon alloy catalysts. It was observed that H2O aggregates strongly in the branched SPES systems with fluorocarbons and is located homogeneously in the systems without fluorocarbons. The O-2 permeability was then examined within the framework of the solubility-diffusion mechanism. The permeability was seen to be large for the branched SPES with fluorocarbons, indicating that the performance of ionomers as a permeation medium for O-2 may be tuned by the flexibility and branching of the polymer chain. Published by AIP Publishing.
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