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

Abstract

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.