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Molecular dynamics study of ionomer and water adsorption at carbon support materials

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Academic year: 2021

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Figure 3. Number of fluorine atoms and sulfur atoms in Nafion, oxygen atoms in water, and oxygen atoms in hydronium ions in the z direction, which is perpendicular to the graphitized carbon sheet.
Figure 5. Final snapshots of the systems at λ ) 22 in the presence of 6 (a), 12 (b), and 24 oligomers (c)
TABLE 2: Diffusion Coefficients of Hydronium Ions (DH) and Water (DW) at Various Number of Oligomers at λ ) 22
TABLE 3: Residence Time Ratios (RT), Diffusion Coefficients of Hydronium Ions (DH) and Water (DW), and Average Minimum Distance between Neighboring Sulfonic Acid Groups (MDS) in the Systems with 12 Oligomers at λ ) 22

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