Proton - SO3 -Interactions in nafion polymer electrolyte membrane fuel cells gleaned from Ab initio molecular dynamics simulations of Mono-, Di-, and Tetra-Hydrate trifluoromethanesulfonic acids

Robin L. Hayes, Mark E. Tuckerman

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Polymer electrolyte membrane (PEM) fuel cells have the potential to replace petroleum-based fuels with more environmentally friendly energy sources in transportation and stationary residential applications. Nafion, the dominant PEM material, self-assembles into hydrophobic regions and hydrophilic channels decorated with SO3- that conduct protons via a water mediated mechanism. Structural proton diffusion is expected to dominate, but is hindered upon loss of water. Mono-, di-, and tetra- hydrate trifluoromethanesulfonic acids provide a model system to study proton transport as a function of hydration. Ab initio molecular dynamics reveal stable defect structures, SO3- - H+ interactions, and proton conduction pathways. Results were compared to path integral molecular dynamics calculations. This is an abstract of a paper presented at the AIChE Spring National Meeting (New Orleans LA 4/6-10/2008).

Original languageEnglish (US)
Title of host publication2008 AIChE Spring National Meeting, Conference Proceedings
StatePublished - Dec 23 2008
Event2008 AIChE Spring National Meeting, Conference - New Orleans, LA, United States
Duration: Apr 6 2008Apr 10 2008

Publication series

Name2008 AIChE Spring National Meeting, Conference Proceedings

Other

Other2008 AIChE Spring National Meeting, Conference
CountryUnited States
CityNew Orleans, LA
Period4/6/084/10/08

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ASJC Scopus subject areas

  • Biotechnology
  • Chemical Engineering(all)
  • Bioengineering
  • Safety, Risk, Reliability and Quality

Cite this

Hayes, R. L., & Tuckerman, M. E. (2008). Proton - SO3 -Interactions in nafion polymer electrolyte membrane fuel cells gleaned from Ab initio molecular dynamics simulations of Mono-, Di-, and Tetra-Hydrate trifluoromethanesulfonic acids. In 2008 AIChE Spring National Meeting, Conference Proceedings (2008 AIChE Spring National Meeting, Conference Proceedings).