Atomistic characterization of hydration-dependent fuel cell ionomer nanostructure: validation by vibrational spectroscopy.
D.J. Donnelly, Moon Young Yang, N. Dimakis, Seung Soon Jang, William A. Goddard III, E.S. Smotkin
2025J. Mater. Chem. A, 13(30), 24495–245101cited
Abstract
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.
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Donnelly, D., Yang, M. Y., Dimakis, N., Jang, S. S., III, W. A. G., & Smotkin, E. (2025). Atomistic characterization of hydration-dependent fuel cell ionomer nanostructure: validation by vibrational spectroscopy.. *J. Mater. Chem. A*, *13*(30), 24495–24510. https://doi.org/10.1039/D5TA03973H