Figure 3.

Computational predictions and NMR analysis of ion self‐diffusion. A) Molecular dynamics (MD) snapshot showing Li⁺ (blue), Cl⁻ (green) ions, and their solvation shells (indicated by visible water molecules) inside of a 1.5 nm diameter CNT filled with water. B) Hydration numbers of the first solvent shell for water, Li⁺ and Cl⁻ from MD simulations in bulk (blue) and inside a CNT (red). The first minima in the radial distribution function (RDF) between the ion and water oxygens were used as the distance cutoff for determination of the hydration number of the first ion solvation shell, which is 2.7 and 3.8 Å for Li⁺ and Cl⁻, respectively. C) Comparison of the self‐diffusion found from NMR (Li⁺, H₂O) and MD simulations (Li⁺, K⁺, H₂O) in bulk and under CNT confinement. Plots of mean square displacement (MSD) for self‐diffusion coefficient determination, RDF, and ion coordination number are shown in Figure S11, Supporting Information.