Molecular dynamics simulations of aqueous RbBr-solutions over the entire solubility range at room temperature

We report a comparison of the structures of a series of aqueous rubidium bromide solutions at concentrations from 0.955 mol/l to 4.89 mol/l and at room temperature as obtained from classical molecular dynamics computer simulations. The structures are analyzed in terms of the atom-atom radial distribution functions obtained from the simulation trajectories. Neutron weighted total scattering functions, as calculated from simulations, qualitatively follow the experimental trends as the concentration changes. Apart from structural features, self-diffusion coefficients of the ions and the solvent have also been calculated.