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Title: Ab initio molecular dynamics simulation of proton hopping in a model polymer membrane

We report the results of ab initio molecular dynamics simulations of a model NafionTM polymer membrane initially equilibrated using classical molecular dynamics simulations. We studied three hydration levels (λ) of 3, 9, and 15 H2O/SO3- corresponding to dry, hydrated and saturated fuel cell membrane, respectively. The barrier for proton transfer from the SO3-–H3O+ contact ion pair to a solvent-separated ion pair decreased from 2.3 kcal/mol for λ = 3 to 0.8 kcal/mol for λ = 15. The barrier for proton transfer between two water molecules was in the range from 0.7 to 0.8 kcal/mol for the λ values studied. The number of proton shuttling events between a pair of water molecules is an order of magnitude more than the number of proton hops across three distinct water molecules. The proton diffusion coefficient at λ = 15 is about 0.9x10-5 cm2/s, which is in good agreement with experiment and our previous quantum hopping molecular dynamics simulations.
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Resource Type:
Journal Article
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Journal Name: Journal of Physical Chemistry B, 117(51):16522-16529
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
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Country of Publication:
United States
ab initio molecular dynamics; proton hopping; Nafion