摘要
The catalyst layer （CL） of proton exchange mem-brane fuel cell （PEMFC） involves various particles and pores in meso-scale, which has an important effect on the mass, charge （proton and electron） and heat transport coupled with the electrochemical reactions. The coarse-grained molecular dynamics （CG-MD） method is employed as a meso-scale structure reconstruction technique to mimic the self-organization phenomena in the fabrication steps of a CL. The meso-scale structure obtained at the equilibrium state is further analyzed by molecular dynamic （MD） software to provide the necessary microscopic parameters for understanding of multi-scale and-physics processes in CLs. The primary pore size distribution （PSD） and active platinum （Pt） surface areas are also calculated and then compared with the experiments. In addition, we also highlight the implementation method to combine microscopic elementary kinetic reaction schemes with the CG-MD approaches to provide insight into the reactions in CLs. The concepts from CG modeling with particle hydrodynamics （SPH） and the problems on coupling of SPH with finite element modeling （FEM） methods are further outlined and discussed to understand the effects of the meso-scale transport phenomena in fuel cells.
The catalyst layer （CL） of proton exchange mem-brane fuel cell （PEMFC） involves various particles and pores in meso-scale, which has an important effect on the mass, charge （proton and electron） and heat transport coupled with the electrochemical reactions. The coarse-grained molecular dynamics （CG-MD） method is employed as a meso-scale structure reconstruction technique to mimic the self-organization phenomena in the fabrication steps of a CL. The meso-scale structure obtained at the equilibrium state is further analyzed by molecular dynamic （MD） software to provide the necessary microscopic parameters for understanding of multi-scale and-physics processes in CLs. The primary pore size distribution （PSD） and active platinum （Pt） surface areas are also calculated and then compared with the experiments. In addition, we also highlight the implementation method to combine microscopic elementary kinetic reaction schemes with the CG-MD approaches to provide insight into the reactions in CLs. The concepts from CG modeling with particle hydrodynamics （SPH） and the problems on coupling of SPH with finite element modeling （FEM） methods are further outlined and discussed to understand the effects of the meso-scale transport phenomena in fuel cells.
