Using quantum mechanical simulation of ion hydration to predict electrolyte solution properties

Speaker: Tim Duignan
Affiliation: University of Queensland

Abstract

Electrolyte solutions are ubiquitous and play a central role in a vast range of important biological and industrial processes. They carry the electrical currents that make life possible, they transform electrical energy into chemical energy in batteries and they can absorb carbon dioxide from air. The prediction of the properties of electrolytes solutions has been a central and ongoing challenge of physical chemistry from the early research of Debye, Onsager and Born. Unfortunately, the early models they developed are limited to very low concentrations. As a result, for chemical engineering applications we must rely on systems of equations with numerous fitted parameters. This limits our ability to predict the properties of new electrolyte solutions. A key reason for the failure of these early models was the lack of accurate molecular scale information on the properties of these solutions. In recent years, fast and accurate quantum mechanical molecular dynamics (QM-MD) simulation of these properties has become possible. Here, I will outline some successes in the simulation of the properties of electrolyte solutions using QM-MD. I will then demonstrate a strategy for using the information and insights gained from these simulations to build accurate and low-cost predictive models of the important properties of electrolyte solution. These models have dramatically lower cost than full simulation and so can be used for predicting the properties of novel electrolyte solutions.