Understanding the Rates and Molecular Mechanism of Water-Exchange around Aqueous Ions Using Molecular Simulations

Solvation processes occurring around aqueous ions are of fundamental importance in physics, chemistry, and biology. Over the past few decades, several experimental and theoretical studies were devoted to understanding ion solvation and the processes involved in it. In this article, we present a summary of our recent efforts that, through computer simulations, focused on providing a comprehensive understanding of solvent-exchange processes around aqueous ions. To accomplish these activities, we have looked at the mechanistic properties associated with the water-exchange process, such as potentials of mean force, time-dependent transmission coefficients, and the corresponding rate constants using transition state theory, the reactive flux method, and Grote-Hynes treatments of the dynamic response of the solvent.