Solvation of Mg2+ ions in methanol-water mixtures: Molecular dynamics simulation

► Magnesium ion favours water molecules in its first coordination shells despite stronger interactions with methanol. ► An excess of methanol is observed in the second coordination shells of the cation. ► The primary shells of magnesium ions are very stable and they persist over the whole time of the simulation. ► The second shells of Mg2+ persist is longer than the first shells of monovalent ions.