Multiscale simulations of proton and hydroxide solvation and transport in polymer electrolyte membranes

Gerrick Lindberg, Chris Knight, Ryan Jorn, Gregory A. Voth

Research output: Contribution to journalConference articlepeer-review


Fuel cells are an attractive alternative to other energy conversion methods because of their efficiency and energy density. Unfortunately, the high expense and limited durability of catalysts in common fuel cells has slowed their commercialization. The limitations of current polymer electrolyte membranes (PEMs) may be minimized by improved design and material optimization. The work presented in this talk aims to improve the understanding of fuel cell PEMs from a fundamental perspective through multiscale simulation techniques. Studies of hydrated protons in NafionTM and hydroxide anions in relevant anion exchange membranes reveal the importance of explicitly describing proton shuttling to describe the solvation and transport of the ions in these systems. These results are in turn bridged to a mesoscopic simulation methodology that incorporates the PEM morphological features, leading to a better understanding of the way in which such features affect the ion conductance properties. The knowledge gained in this work can therefore aid in the improvement of current PEM technology and in the development of future PEMs.

Original languageEnglish (US)
JournalACS National Meeting Book of Abstracts
StatePublished - 2011
Externally publishedYes
Event242nd ACS National Meeting and Exposition - Denver, CO, United States
Duration: Aug 28 2011Sep 1 2011

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering


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