Molecular dynamics simulations for 1 : 1 solvent primitive model electrolyte solutions

Molecular dynamics (MD) simulations at constant temperature have been carri ed out for systems of 1:1 solvent primitive model (SPM) electrolyte solutio ns. Equilibrium thermodynamics, mean cluster size, self-diffusion coefficie nts, and collision frequencies were computed to examine the electrostatic e ffects on the structural and dynamical properties. Coherent ionic cluster m otion was deduced from a cluster analysis and from the dependence of the ve locity and force autocorrelation functions (FACFs). The resulting MD data f or the collision frequencies and self-diffusivities of both ions and hard-s pheres were shown to be in good agreement with the theoretical predictions.