This paper employed molecular dynamics (MD) simulation to investigate the transport phenomena and thermal effect at nano-scale inside fuel cell electrolyte. The material of the electrolyte was chosen to be Nafion® which is the most commonly used material for proton exchange membrane fuel cell (PEMFC). The transport of protons inside the electrolyte is one of the major issues that influencing the fuel cell performance. The structure of the Nafion® includes carbon-fluorine back bones and side chains (with SO3− attached at the end). Simulation results show that the transport of protons was confined to some specific regions. These specific regions (hydrophilic phase region) consist of water molecules, protons and sulfonated acid groups. Different hydration levels (3, 61.25, 9 and 15.375 H2O/SO3−) was also studied to test the sensitivity of the electrolyte water content on proton conduction. Higher water content shows greater proton mobility due to the larger water cluster size and more water clusters. The influence of the temperatures (333K, 343K and 353K) on proton mobility was due to different sizes of hydrophilic phase regions. Diffusion coefficients at various operation conditions were also evaluated and showed satisfactory agreement with the published experimental data.

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