With water covering ∼70% of Earth’s surface, aqueous interfaces are ubiquitous, mediating many fundamental chemical, physical, biological, and environmental processes. The molecular characterization of aqueous interfaces is thus a key step in understanding fundamental multiphase phenomena ranging from heterogeneous chemical processes in the atmosphere to the hydration of biomolecules. In this talk, I present an integrated theoretical and computational framework (called many-body molecular dynamics or MB-MD) that enables chemically accurate simulations of aqueous interfaces by combining a rigorous many-body representation of the underlying multidimensional potential energy surface with a quantum-mechanical treatment of the nuclear motion. I will discuss specific MB-MD applications to air/water, monolayer/water, and air/ice interfaces.

Modeling interfacial chemistry from many-body molecular dynamics simulations

251st National Meeting (2016)

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