Monte Carlo and simple theoretical calculations for ion-dipole mixtures

Abstract

The mixture of charged hard spheres and dipolar hard spheres is the simplest extension of the primitive model of an electrolyte. Only a few theoretical calculations are available. Here, we report the first computer simulations for this system. The simulation calculations were performed on the Cornell super-computer with the long-range coulombic forces calculated using an Ewald resummation technique. Also, a hybrid theory based on perturbation theory, but with the high-order terms estimated from the mean spherical approximation, is developed and compared with the simulation results. Where possible, comparison with recent reference hypernetted chain results is also made.