Within the field of chemistry and the related sciences, computer simulation is often utilized to help explain and interpret already existing experimental results. However, in some cases computer simulation can predict phenomena well before it is confirmed experimentally, and these examples are arguably the most exciting and rewarding. In this talk I will present two cases of such work that has occupied a large fraction of my scientific effort over the years. First, I will focus on room temperature ionic liquids, the complex array of which required a systematic multiscale computational approach in order to elaborate the way in which the molecular-level ionic structures and interactions bridge to the liquid state properties. One outcome of this work was the prediction of a novel spatially and dynamically heterogeneous behavior as a function of cation alkyl chain length, which also strongly modulates the ionic liquid properties such as average liquid state and interfacial structure, self-diffusion, and viscosity. This complex behavior was subsequently confirmed experimentally in several studies. Another very challenging problem is that of the hydrated excess proton (aka “hydronium cation”) in water, which is critical to many areas of chemistry, biology, and materials science. Our longstanding efforts to characterize hydrated proton solvation and transport in various aqueous systems will thus be described.  These studies employed an accurate and computationally efficient multiscale reactive molecular dynamics methodology combined with large scale computer simulation. The approach allowed for the treatment of explicit (Grotthuss) proton shuttling and positive charge defect delocalization, which strongly influences the proton solvation and transport properties in water. Recent experimental results appear to have largely confirmed these predictions made more than twenty years ago.<br/>

<b>Award Address</b> (Joel Henry Hildebrand Award in the Theoretical and Experimental Chemistry of Liquids sponsored by the ExxonMobil Research and Engineering Company). Computer Simulation Can Predict the Behavior of Complex Liquids

2019 Spring National Meeting

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Award Address (Joel Henry Hildebrand Award in the Theoretical and Experimental Chemistry of Liquids sponsored by the ExxonMobil Research and Engineering Company). Computer Simulation Can Predict the Behavior of Complex Liquids