Molecular dynamics simulation of ion dynamics within PEM Fuel Cells

Proton transport property is studied by modelling the intermolecular pair correlation functions of proton ion with electrode and electrolyte a polymer fuel cell (PEMFC) using Materials-Studio then applying molecular dynamics simulation. A stable structure novel design obtained density functional theory. When assumed as anhydrous, efficiency increases. Analysis coordination numbers shows that more protons are found in region oxygen than sulfur atoms Sulfonic acid Ether Ester Ketone~(SEEK) electrolyte. The conductivity values increased including interaction effects from compared to without. At temperature 333 K, these $7.69 \times 10^{5} \hspace{1mm}\mathrm{S \hspace{1mm}cm^{-1}}$ $4.28 \hspace{1mm}cm^{-1}}$, respectively, network hydrogen bond path via processes creating breaking. highest peaks radial distribution function ($g(r)$) calculations appear fall formation region. Thus, it looks combination Pd$\rm_{3}$Ag an unhydrated SEEK could make up for cost effective components new PEMFC.