ON THE SOLVATION OF IONS IN METHANOL
Author(s): K.Heinzinger, G.Palinkas
A flexible three-site model for methanol was recently employed in Molecular Dynamics simulations of 0,6 molal MgCl$_2$ and NaCl solutions. The ion-methanol and ion-ion potential functions were derived from ab initio calculations. The structural properties of the solutions are discussed on the basis of radial distribution functions, the orientation of the methanol molecules, and their geometrical arrangement in the solvation shells of the ions. Average potential energies and pair interaction energy distributions are reported. The dynamical properties of the solutions are calculated from various autocorrelation functions. Results are presented for the influence of the individual ions on self-diffusion coefficients, hindered translations, librations, and internal vibrations of the methanol molecules.
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