Modeling and simulation of the water gradient within a Nafion membrane
Literature Information
Masoumeh Ozmaian
The perfluorinated sulfonic acid membrane (Nafion) shows among ionomers high water uptake and cationic conductivity. These properties allow Nafion to be used in nanocomposite actuators, sensors and fuel cells. In situ experiments have shown that there is a water gradient within the Nafion membrane. The water gradient causes the alteration of other physical properties within the thickness of the membrane and has a drastic impact on the performance of the devices made of the Nafion membrane. Deriving closed-form equations and using molecular dynamics (MD) simulation results, we bridge Nafion properties at the atomic scale and the macroscopic behavior of the membrane within a hierarchical multi-scale model. Multiple discrete simulation cells are selected across the thickness of the membrane with a wide range of water contents as representative volume elements (RVEs). The present framework is able to quantitatively predict the macroscopic properties of Nafion with the nanometric resolution regarding the water gradient across the membrane.
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Physical Chemistry Chemical Physics

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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