A molecular dynamics simulation study of oxygen within hydrated nafion-117 for fuel cell application
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Fuel cells have several obstacles before they can see widespread use. Nafion, the current most successful polymer for use in polymer electrolyte fuel cells (PEMFCs) has been characterized by numerous other studies both experimental and computational. This study determines the, until now unexplored, behavior of oxygen within a Nafion system hydrated at 10 and 20wt%. The systems are equilibrated at temperatures of 353, 363, 373, and 383 Kelvin. Then the structure and transport characteristics of the system are explored using pair correlation and mean square displacement functions. As the hydration increased, the oxygen molecules became more coordinated with water resulting in a decrease in the diffusion coefficient of oxygen within the system. This has important implications in the efficiency of the fuel cell. This data furthers the pursuit of a more perfect polymer membrane for use in fuel cells.