This talk will focus on two case studies in which molecular simulations are used in conjunction with experimental investigations to better understand solvation phenomena. The first example will discuss hydrotropy, in which a large plant-based phenolic compound, syringic acid, is induced to dissolve in water via the use of a hydrotrope. There is a competition between the affinity of the solute and the hydrotrope and the tendency of the hydrotrope to aggregate. Free energy calculations and a Kirkwood-Buff analysis help shed light on this process. The second example focuses on the use of cosolvents for dissolving ions in electrolyte solutions. Different solvation patterns are observed depending on the nature of the ions and solvents. This solvation behavior can have an impact on the resulting performance of batteries. Understanding solvation behavior enables one to tailor the electrolyte chemistry to improve battery lifetime and performance.
