Simulation of Proton Transport in Proton Exchange Membranes with Reactive Molecular Dynamics

Arntsen, C.; Savage, J.; Tse, Y.-L. S.; Voth, G. A.

doi:10.1002/fuce.201600024

Simulation of Proton Transport in Proton Exchange Membranes with Reactive Molecular Dynamics

Journal Article · Mon Apr 04 00:00:00 EDT 2016 · Fuel Cells

DOI:https://doi.org/10.1002/fuce.201600024· OSTI ID:1512310

Arntsen, C. ^[1]; Savage, J. ^[2]; Tse, Y.-L. S. ^[3]; Voth, G. A. ^[2]

Univ. of Chicago, Chicago, IL (United States). James Franck Inst., and Computation Inst., Dept. of Chemistry; University of Chicago
Univ. of Chicago, Chicago, IL (United States). James Franck Inst., and Computation Inst., Dept. of Chemistry
Univ. of Chicago, Chicago, IL (United States). James Franck Inst., and Computation Inst., Dept. of Chemistry; Chinese Univ. of Hong Kong, New Territories, Hong Kong (China)

Proton exchange membrane fuel cells (PEMFCs) are promising to become the next generation of energy conversion devices that are efficient, lightweight, and have clean emissions. In these cells, a hydrated polymer membrane acts as an electrolyte layer through which protons travel. Due to the complex nature of the membranes used, the optimization of fuel cell performance is a difficult task, and relies on a number of factors, such as hydration level, polymer side chain length and composition, equivalent weight, morphology, and chemical and mechanical stabilities. Molecular dynamics is a particularly powerful tool for studying PEMs, as it provides the computational efficiency to study length and time scales relevant to these systems. Here in this review, we present results from several computational papers that use reactive molecular dynamics, which explicitly describe bond breaking and formation, to study proton transport in several polymers commonly used in PEMs. Here, the results presented demonstrate the importance of the interaction between hydronium and the charged side chains and the morphology on the performance of PEM fuel cells.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Chicago, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0005418

OSTI ID:: 1512310

Alternate ID(s):: OSTI ID: 1582239

Journal Information:: Fuel Cells, Journal Name: Fuel Cells Journal Issue: 6 Vol. 16; ISSN 1615-6846

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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