Affiliation:
1. Graduate School of Frontier Sciences, Department of Advanced Materials Science, The University of Tokyo, Kashiwa 277-8561, Japan
2. Department of Chemistry, Faculty of Science, Fukuoka University, Fukuoka 814-0180, Japan
Abstract
Using our recently developed dynamic Monte Carlo (MC) method [Nagai et al., J. Chem. Phys. 156, 154506 (2022)], we investigated the global diffusion of hydrogen molecules over structural heterogeneities of polymer electrolyte membranes in fuel cells. The three-dimensional position-dependent free energies and the diffusion constants of the hydrogen molecules, required by the present dynamic MC calculations, were taken from our previous study [Nagai et al., J. Chem. Phys. 156, 044507 (2022)] and newly evaluated in this work, respectively. The calculations enabled evaluating the hydrogen dynamics over long-time scales, including global diffusion constants. Based on the calculated global diffusion constants and free energies, the permeability of hydrogen molecules was estimated via the solubility–diffusion model. The estimated values were in good agreement with the reported experimental data, thus validating the present methodology. The analysis of the Monte Carlo trajectories indicated that the main permeation paths are located in the polymer and interfacial phases, although the water phase may make a non-negligible contribution to mass transport.
Funder
Ministry of Education, Culture, Sports, Science and Technology
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Cited by
3 articles.
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