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- W1971291646 abstract "We report the results of ab initio molecular dynamics simulations of a model Nafion 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 0.9 × 10–5 cm2/s, which is in good agreement with experiment and our previous quantum hopping molecular dynamics simulations." @default.
- W1971291646 created "2016-06-24" @default.
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- W1971291646 date "2013-12-17" @default.
- W1971291646 modified "2023-09-27" @default.
- W1971291646 title "Ab Initio Molecular Dynamics Simulation of Proton Hopping in a Model Polymer Membrane" @default.
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- W1971291646 doi "https://doi.org/10.1021/jp410229u" @default.
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