Atomistic simulation and molecular dynamics of model systems for perfluorinated ionomer membranes

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Publication Date
DOI 10.1039/A905267D
Impact Factor 3.676
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Abstract

An atomistic model for perfluorinated ionomer membranes (PIMs), in particular Nafion materials, is presented and used in conjunction with NVT molecular dynamics simulations to investigate the dynamic and configurational properties of these polymers. It is found that the electrostatic term in the force field is responsible for the formation of an apparently phase separated morphology which is selectively conductive, favouring the passage of cations. Specifically, the mobility of H3O+ ions is found to be ∽3.2 times greater than that of OH- ions, under the application of an external electric field. This phenomenon is shown to be consistent with a jump diffusion model of ion transport in PIMs. There is also evidence for the existence of water in two distinct environments in the simulations: both tightly bound to ion exchange groups, and more loosely associated with the fluorocarbon matrix.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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