Atomistic molecular modelling has been utilized to construct a proton-condu
cting polymer electrolyte system consisting of poly(ethylene oxide) sulfoni
c acid anion (PEO sulfonic acid anion), water, hydronium ion and proton in
an amorphous cell. The forcefield was parametrized to simulate proton trans
port as accurately as possible in an atomistic model. The coordination stud
y was made and found to be mainly in accordance with experimental data. The
diffusion coefficients for the PEO sulfonic acid anion, water, the proton
and for the hydronium ion were determined. The ion conductivities of the wh
ole system and of the ions were estimated and found to be in accordance wit
h experimental values. The good correlation between the experimental and si
mulated results shows that the used model may provide guidance for evaluati
ng new materials by experimentalists. (C) 1999 Elsevier Science Ltd. All ri
ghts reserved.