Behavior of the aqueous sodium chloride solutions from molecular simulations and theories

Molecular simulations and theories are important tools for studying electrolyte solutions. In this work, molecular dynamics with one of the most widely used force field combination water alkali halide monovalent ion parameters were first conducted aqueous sodium chloride solutions to predict density, self-diffusion coefficients molar conductivity. Then radial distribution functions analyzed obtain shell solvation radii coordination numbers ions, which found practically unchanged against concentration. Together parameters, they further applied into various Gibbs energy solvation, static relative permittivity, mean ionic activity It is remarkable see that conductivity can be predicted deviations 1.1 % 1.4 %, respectively, up 6 mol/kg H2O.