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