A Molecular Dynamics Study of Aqueous Solutions

Abstract

Abstract The central force model for water has been employed in a molecular dynamics simulation of a 2.2 molal NaCl solution. The structural properties of the solution obtained are compared with results of previous simulations where the ST2 model of water was used. Preliminary results on the influence of the ions on the water molecule geometry in the hydration shells are reported. The spectral densities calculated from the hydrogen velocity autocorrelation functions by Fourier transformation indicate differences in the librational and vibrational frequencies between bulk water and hydration water of Na+ and Cl-.