Molecular dynamics studies of a model polymercatalystcarbon interface Academic Article uri icon


  • Classical molecular dynamics simulations are performed to obtain insights into structural and dynamical behavior of water and O2 transport through a model polymer membrane, and at the interface of such hydrated polymer with graphite-supported nanocatalyst platinum particles. Water clustering is observed near the membrane hydrophilic sites constituted by sulfonic groups, which due to their affinity with platinum, are located near the metallic surface. It is found that the diffusion of water through the model hydrated polymer membrane depends strongly on the level of membrane hydration due to contribution from various mechanisms whose relative weights change with the degree of hydration. Possible scenarios for O2 diffusion are also analyzed. 2006 Elsevier Ltd. All rights reserved.

published proceedings

  • Electrochimica Acta

author list (cited authors)

  • Lamas, E. J., & Balbuena, P. B.

citation count

  • 42

complete list of authors

  • Lamas, Eduardo J||Balbuena, Perla B

publication date

  • January 2006