A key problem in physical chemistry 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 be described. These studies employ an accurate and computationally efficient multiscale reactive molecular dynamics methodology combined with large scale computer simulation. The approach has 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. Certain experimental results appear to have largely confirmed these predictions that were made by simulation more than twenty years ago, although the core concepts still remain confused and controversial. In this talk I will attempt to address these challenges and provide clarity to the extent possible.

Hydration of excess protons in aqueous systems: Addressing complexity and misconception

2019 Fall National Meeting

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