Regensburg 2025 – scientific programme
Parts | Days | Selection | Search | Updates | Downloads | Help
CPP: Fachverband Chemische Physik und Polymerphysik
CPP 15: Poster Session I
CPP 15.30: Poster
Monday, March 17, 2025, 19:00–21:00, P4
Evaluating the Properties of Nafion PEMFC Membrane via MD Simulations — •Mateja Jovanović1, Matthias Baldofski1, Igor Stanković2, Marcin Rybicki1, and Miljan Dašić2 — 1Freudenberg Technology Innovation SE & Co. KG, Hoehnerweg 2-4, 69469 Weinheim, Germany — 2Scientific Computing Laboratory, Center for the Study of Complex Systems, Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Zemun, Serbia
Understanding the nanoscale interactions within Nafion membranes is crucial for optimizing their performance in Proton Exchange Membrane Fuel Cells (PEMFC). In present a molecular dynamics study of the structural and dynamic properties of Nafion-water systems under varying hydration levels using molecular dynamics simulations. The density of the Nafion-water system is examined to identify deviations from the ideal additivity rule, providing insights into molecular interactions and structural rearrangements. The radial pair distribution function, radius of gyration, pore-water contact surface, and diffusion coefficients for water and hydronium ions are analyzed to reveal the local organization, solvation quality, porosity, and transport properties within the hydrated Nafion membrane. The methodology used to obtain properties of the Nafion-water mixture builds on techniques previously developed for the study of ionic liquids [1].
[1] I. Stanković, M. Dašić, M. Jovanović, A. Martini, Langmuir 2024, 40(17), 9049-9058, doi:10.1021/acs.langmuir.4c00372
Keywords: Molecular dynamics; PEMFC; Nafion membrane; Transport properties