Ab initio molecular dynamics study of Mg2+ and Ca2+ ions in liquid methanol

Ab initio Car-Parrinello molecular dynamics simulations have been performed in order to investigate the solvation properties of Mg2+ and Ca 2+ in fully deuterated methanol solution to better understand polarization effects induced by the ions. Charge transfer and dipole moment calculations have been performed to give more detailed insight on the role of the electronic reorganization and its effect on the first solvation shell stability. The perturbation of the methanol H-bond network has been investigated. © 2008 American Chemical Society.