A review of molecular dynamic simulation on polymer electrolyte membrane fuel cell

M Rayhani and CY Jian, JOURNAL OF POWER SOURCES, 657, 238143 (2025).

DOI: 10.1016/j.jpowsour.2025.238143

Polymer electrolyte membrane fuel cells (PEMFCs) offer high-efficiency clean energy generation. However, their commercialization is hindered by performance degradation, high material costs, and short operational lifespans. Addressing these challenges requires the development of advanced materials and optimized component architectures, including membrane, catalyst layer (CL) and their interfaces. Due to the nanoscale complexity of PEMFC components, molecular dynamics (MD) simulations offer a powerful approach to explore critical structural and transport phenomena at the molecular level. This review identifies five key research themes: catalyst and carbon support architecture, structural analysis of ionomer and water clusters, mass transfer, thermal conductivity, and mechanical properties in membrane, CL, and triple- phase boundary (TPB). Unlike previous MD reviews, this work encompasses a broader spectrum, including membrane, CL, and TPB studies from thermomechanical, structural, and mass transfer insights. The influencing parameters, such as hydration level, temperature, polymer type, and the polymer's side chain impact are explored in each section. By compiling the literature data from various MD analyses, a comparative discussion of applied methods and investigated parameters is given. Finally, by discussing the available gaps and future prospects in MD simulations of PEMFCs, this review provides a roadmap and valuable insights for researchers in this field.

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