MOLECULAR-DYNAMICS STUDIES ON THE STRUCTURE OF METHANOL-WATER SOLUTIONS OF NACL

Molecular dynamics simulations of NaCl solutions in water and in two m ethanol-water mixtures with methanol concentrations of 10 and 90 mol% at room temperature have been performed. Three-site flexible models of water and of methanol have been applied. The structural properties of the systems have been discussed on the basis of radial and angular di stribution functions, the orientation of the solvent molecules and the ir geometrical arrangement in the solvation shells of ions. A preferen tial solvation of ions has been found. In the methanol-deficit mixture cations and anions are preferentially solvated by methanol molecules. In the methanol-rich system no preferential solvation of cations has been found, but the anions are solvated only by the methanol molecules .