Hydration Free Energies of Alkali Metal and Halide Ions from Data-Driven Many-Body Potentials
Abstract
but lowers these RMSE values to 1.61 and 2.31 kcal/mol, respectively, which are consistent with very small NQE-induced changes in ion-water structure. Ion-water radial distribution functions show that electrostatics rapidly establishes the first hydration shell, while the explicit many-body corrections relax short-range overstructuring toward the fully interacting reference distribution and NQE slightly broadens and reduces first-shell structuring. Overall, these results establish a practical foundation for predictive hydration free-energy calculations with data-driven many-body potentials in bulk water, and motivate extensions to interfacial hydration and nanoconfined aqueous environments.
Fields of Study & Subjects
Spectroscopy and Quantum Chemical Studies
Machine Learning in Materials Science
Chemical and Physical Properties in Aqueous Solutions
Publication details
- Journal / source
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Volume
- 22
- Issue
- 9
- Pages
- 4688–4698
- Publication date
- 29 April 2026
- Language
- EN