Single-Ion Hydration Through the Lens of Data-Driven Many-Body Potentials
Year: 2026
Type: preprint
Abstract: Single-ion hydration provides a stringent test of molecular models because local ionwater interactions, collective polarization, nuclear quantum effects, and long-range electrostatics all contribute to experimentally measurable structure, spectra, and thermodynamics. Here we discuss how data-driven many-body potentials, in particular MB-pol for water and MB-nrg for hydrated ions, provide a physically transparent route from correlated electronic structure data to predictive simulations of ion hydration from clusters to bulk water and aqueous interfaces. We emphasize how this framework transforms single-ion hydration from a parameterization problem into a hierarchy of many-body observables, and we outline opportunities for connecting simulations directly with interfacial spectroscopy, hydration free energies, and complex electrolyte environments.
Source: ChemRxiv
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7213337583