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Water management in the catalyst layers (CLs) of proton-exchange membrane fuel cells is crucial for its commercialization and popularization. However, the high experimental or computational cost in obtaining water distribution and diffusion remains a bottleneck in the existing experimental methods and simulation algorithms, and further mechanistic exploration at the nanoscale is necessary. Herein, we integrate, for the first time, molecular dynamics simulation with our customized analysis framework based on a multiattribute point cloud dataset and an advanced deep learning network. This was achieved through our workflow that generates simulated transport data of water molecules in the CLs as the training and test dataset. Deep learning framework models the multibody solid–liquid system of CLs on a molecular scale and completes the mapping from the Pt/C substrate structure and Nafion aggregates to the density distribution and diffusion coefficient of water molecules. The prediction results are comprehensively analyzed and error evaluated, which reveals the highly anisotropic interaction landscape between 50,000 pairs of interacting nanoparticles and explains the structure and water transport property relationship in the hydrated Nafion film on the molecular scale. Compared to the conventional methods, the proposed deep learning framework shows computational cost efficiency, accuracy, and good visual display. Further, it has a generality potential to model macro- and microscopic mass transport in different components of fuel cells. Our framework is expected to make real-time predictions of the distribution and diffusion of water molecules in CLs as well as establish statistical significance in the structural optimization and design of CLs and other components of fuel cells.

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