I will describe recent developments of our many-body molecular dynamics (MB-MD) methodology that enables computer simulations of ion hydration from the gas to the condensed phase, with chemical and spectroscopic accuracy. MB-MD is a unified molecular dynamics framework that combines many-body representations for potential energy, dipole moment, and polarizability surfaces that are derived entirely from correlated electronic structure data-driven approaches, with quantum dynamics methods that explicitly account for nuclear quantum effects. In particular, I will discuss the accuracy and predictive ability of the MB-MD methodology in the context of molecular modeling of aqueous ionic systems, from gas-phase clusters to bulk solutions and interfaces, with a particular focus on the relationships between structural and dynamical properties and vibrational spectra.<br/>

Towards a realistic modeling of ion hydration, one molecule at a time

2019 Fall National Meeting

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