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. Author manuscript; available in PMC: 2009 Oct 5.
Published in final edited form as: J Phys Chem B. 2009 Jun 25;113(25):8725–8730. doi: 10.1021/jp901233v

Figure 2.

Figure 2

Relative K+/Na+ free energy of hydration in the gas phase as a function of the number of water molecules in the cluster from simulations with different potential models and experimental data [25, 43]. For a direct comparison, the results taken from Figure 2A of Ref. [28] are included. The relative hydration free energy of K+ and Na+ at 298.15 K with SWM4-NDP, TIP3P and Amoeba are -17.3, -18.3 and -17.3 kcal/mol, respectively. The confinement is imposed as a flat-bottom half-harmonic potential of 100 kcal/mol/Å2 at 3.5 Å.