Atomistic characterization of hydration-dependent fuel cell ionomer nanostructure: validation by vibrational spectroscopy
ReaxFF MD of Nafion membranes yield hydration-dependent local water content distributions for –SO 3 H (α) and –SO 3 − (β) sites. The α-site spectra (α-subspectrum) and β-site spectra (β-subspectrum) convolute to form observed IR fingerprint spectra.
Authors
- Nicholas Dimakis
- Moon Young Yang (ORCID: https://orcid.org/0000-0003-4436-8010)
- Eugene S. Smotkin (ORCID: https://orcid.org/0000-0002-9629-0414)
- William A. Goddard (ORCID: https://orcid.org/0000-0003-0097-5716)
- Seung Soon Jang (ORCID: https://orcid.org/0000-0002-1920-421X)
- Daniel J Donnelly (ORCID: https://orcid.org/0009-0000-9309-0567)
Institutions
- California Institute of Technology (US)
- Northeastern University (US)
- Georgia Institute of Technology (US)
- The University of Texas Rio Grande Valley (US)
Publication Details
- Journal
- Journal of Materials Chemistry A
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5ta03973h
- Citations
- 2
- Primary Topic
- Fuel Cells and Related Materials
- Type
- article
- Field-Weighted Citation Impact
- 1.46
Funders
- National Science Foundation
- U.S. Department of Energy
- Division of Materials Research
- Office of Advanced Cyberinfrastructure