Using Molecular Simulations to Develop Design Tools and Correlations for Engineering Applications of Aqueous Electrolyte Solutions

Many industrial applications require the processing of aqueous electrolyte solutions. Thus, there is a need for accurate theories to predict their thermophysical properties. Recent studies have shown that the size of the hydrated ion complex plays an important role in the determination of such properties. In this study, we first used molecular dynamics simulations to estimate the effective hydrated ionic size and the free energy of solvation, and then developed correlations that allow for the prediction of these quantities. Also investigated was the temperature dependence of these solution properties. These studies have shown that the effective (hydrated) size, the charge density, and the free energy of solvation of the ions are strongly interdependent. The effective hydrated ionic size also plays an important role in determining the selectivity of membranes used to remove such species from solution, for example, in membrane based desalination processes, and related purification technologies.