Calculations of shear viscosity, electric conductivity and diffusion coefficients of aqueous sodium perchlorate solutions from molecular dynamics simulations

Abstract

In this paper the shear viscosity, electric conductivity and diffusion coefficients under ambient conditions of sodium perchlorate solutions in two water models (tip3p and tip4p/2005) are evaluated using the classical molecular dynamics. While using the Green–Kubo formalism, the influence of simulation trajectory length and integration limit was examined. The obtained results are compared with the experimental data. The best results were obtained for shear viscosity calculations of tip4p/2005 solutions by means of the periodic perturbation method. In the case of electric conductivity the best agreement with the experimental data was obtained using tip3p and the Green–Kubo formula. Finally, perchlorate diffusion coefficients calculated using the mean square displacement depend linearly on the inverse of the length of simulation box. It allows to calculate the correction for the finite system-size dependence of diffusion coefficients.