Ion Pair Asociation in Ultra Supercritical Aqueous Environments: Successful Interplay between Conductance Experiment, Theory...

We discuss the interplay between theory, molecular simulation and electric conductance experiments as an important tool for the extraction of ion-pair interaction potentials to make possible the bridging of the density gap between the lowest experimentally attainable conductance measurement and the theoretically reachable zero-density limit of the ion-pair association constant. Then, we predict the density dependence of the Na+!Cl! pair association constant in ultra supercritical steam environments by constraint molecular dynamics simulation over state conditions relevant to the new generation of ultra-supercritical steam power plants. Finally, we draw attention to relevant modeling challenges associated to the behavior of these systems around the zero-density limit and discuss ways to overcome them.