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Sodium, calcium and magnesium ions are essential for the biological activity of many polyelectrolytes. This activity depends on a condensation of the metal ions. There are several clues, which suggest that interactions between the polyelectrolyte and metal ions depend on a hydration of the ion. This accounts for the great interest in the hydration of metal ions, particularly in the systems containing hydrophobic groups. In aqueous solutions the hydration of Na+, Mg2+ and Ca2+ differs. The first hydration shells of Na+ and Mg2+ consists of six water molecules and have octahedral symmetry (Dietz et al, 1982; Hawlicka & Swiatla-Wojcik, 1995). The first shell of Ca2+ is larger; it contains eight or more water molecules and does not show any regularity (Owczarek et al., 2007). X-ray diffraction studies (Tamura et al., 1992, Megyes et al., 2004) have suggested that all these cations are sixcoordinated in methanolic solutions thus their shells are octahedral.

MD Simulation of the Ion Solvation in Methanol-Water Mixtures