Molecular Dynamics Study of Aqueous Solutions IX. Dynamical Properties of an NH4Cl Solution

Abstract

Abstract The dynamical properties of an aqueous ammonium chloride solution have been calculated from a molecular dynamics simulation over 3.5 picoseconds at a temperature of 301 K where the basic periodic cube contained 200 water molecules, 8 ammonium ions and 8 chloride ions. The effective pair potentials are based on the ST 2 water model, a rigid tetrahedral four point charge model for NH4+, and a single point charge model for CI-. The coefficients of self-diffusion and of rotational diffusion, the spectral densities of hindered translations and of librations, the correlation times of the dipole moment vector and the vector connecting the two protons in a water molecule are reported separately for the various subsystems - NH4+ , Cl-, bulk water, hydration water of NH4 + and CI- - and are compared with the available experimental data. Implications with respect to the structure breaking ability of the ions are discussed.