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 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 - 2008
Event2008 AIChE Spring National Meeting, Conference - New Orleans, LA, United States
Duration: Apr 6 2008Apr 10 2008

Other

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

Fingerprint

Proton exchange membrane fuel cells (PEMFC)
Molecular Dynamics Simulation
Hydrates
Electrolytes
Molecular dynamics
Protons
Polymers
Cell Membrane
Acids
Computer simulation
Water
Defect structures
Petroleum
Hydration
Crude oil
Membranes
Hydrogen
trifluoromethanesulfonic acid
perfluorosulfonic acid

ASJC Scopus subject areas

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

Cite this

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. / Hayes, Robin L.; Tuckerman, Mark.

2008 AIChE Spring National Meeting, Conference Proceedings. 2008.

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

Hayes, RL & Tuckerman, M 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, New Orleans, LA, United States, 4/6/08.
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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).",
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