The nature of proton transport in fully hydrated Nafion®
Literature Information
Stephen J. Paddison, Reginald Paul
The diffusion of protons has been studied in fully hydrated Nafion® with a recently constructed non-equilibrium statistical mechanical transport model. Radial cross-sectional profiles of the effective friction and diffusion coefficients were computed in an electrolyte membrane pore with a hydration of 22.5 water molecules per sulfonic acid fixed site. Input parameters were taken from recent SAXS measurements of the hydrated membrane and electronic structure calculations of water clusters with CF3SO3H, the associated acid for the side chain termination. The calculations revealed that the effective friction coefficient increases by more than two orders of magnitude as the proton is brought from the center of the pore to within 4 Å of the fixed sites. The model calculated a diffusion coefficient of 1.92 × 10−9 m2 s−1, without ‘fitting’ any parameters, for a proton moving along the pore center, in good agreement with experimental measurements. In addition, the model also identified a predominantly vehicular transport mechanism in regions of the cross section of the pore where the proton is within 12 Å of the pore wall. This was distinguished from the central region of the pore (within 4 Å of the center axis) where a component of the conduction is via the Grotthuss mechanism. This investigation has demonstrated the applicability of this transport model in the prediction of diffusion coefficients in fully hydrated membranes.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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