IONIC SOLVATION IN METHANOL

Results of Molecular Dynamics simulations of MgCl2 and NaCl solutions in methanol are presented. A flexible three-site model was employed fo r methanol. The ion-methanol and ion-ion potential functions were deri ved from ab initio calculations. The structural properties of the solu tions are discussed on the basis of radial distribution functions, the orientation of the methanol molecules, and their geometrical arrangem ent in the solvation shells of the ions. Average potential energies an d pair interaction energy distributions are reported. The dynamical pr operties of the solutions are calculated from various autocorrelation functions. Results are presented for the influence of the individual i ons on self-diffusion coefficients, hindered translations, librations, and internal vibrations of the methanol molecules.