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Development of Machine-Learned Interatomic Potentials to Predict Structure, Transport, and Reactivity in

Kamron Fazel1, Sam Brown2, Jacob Clary3

  • 1Materials Science & Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, United States.

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Researchers developed a machine-learned interatomic potential (MLIP) for hydrated Nafion ionomers and platinum catalysts. This model accurately predicts fuel cell component structure and reactions, aiding performance optimization.

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Area of Science:

  • Computational materials science
  • Chemical engineering
  • Catalysis

Background:

  • Machine-learned interatomic potentials (MLIPs) offer high accuracy and speed for materials simulations.
  • Training robust MLIPs for complex multicomponent systems like fuel cell components remains challenging.
  • Nafion ionomers and platinum catalysts are critical for fuel cell performance.

Purpose of the Study:

  • To develop and train a robust MLIP for hydrated Nafion ionomers and platinum catalysts.
  • To investigate the structure, proton mobility, and reaction dynamics of the platinum-Nafion interface.
  • To leverage MLIP insights for optimizing fuel cell performance.

Main Methods:

  • Constructed a diverse training dataset for bulk Nafion and platinum-Nafion interfaces.
  • Trained a machine-learned interatomic potential (MLIP) model.
  • Utilized the MLIP to simulate polymer structure, proton mobility, and interfacial reactions.

Main Results:

  • Achieved excellent accuracy for predicting structures and reactions within the training set.
  • Captured both vehicular and Grotthuss proton transport mechanisms.
  • Identified challenges in calculating converged diffusivities due to simulation timescale limitations.

Conclusions:

  • The developed MLIP provides valuable insights into platinum-Nafion system properties.
  • The approach can be extended to optimize fuel cell performance and study other chemical processes.
  • Further development of MLIPs is needed for long-timescale transport simulations.