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1D free energy profiles extracted from the 2D free energy surface in Figure 3. (a) Free energy profiles of the wetting process when the excess proton charge defect is located at different positions along the nanotube axis. (b) Free energy profiles of proton permeation while the nanotube is in different hydration states where NC is defined as the number of confined waters in the nanotube. The average errors are ±0.35 kcal/mol.
