One should keep in mind that these result cannot be directly compared to the simulation since those experimental investigations had been carried out using different systems (see Table 2). For the second solvation shell, a well-defined Ni2+–NH3 peak emerges from 3.9 Å to 6.5 Å with a maximum value located at 4.67 Å. The very broad peak on this shell indicates a high flexibility as well as ligand exchange with the bulk