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PreprintCC BYChemRxiv

Single-Ion Hydration Through the Lens of Data-Driven Many-Body Potentials

  • Francesco Paesani1,2,3,4,5
  • Suman Saha1,2
  • Richa Rashmi1,2
  • Henry Agnew1,2
  • Xuanyu Zhu1,2
  • Olivia Zhou1,2
5 affiliations
  1. 1Department of Chemistry
  2. 2University of California San Diego
  3. 3Program in Materials Science and Engineering
  4. 4Halicioğlu Data Science Institute
  5. 5San Diego Supercomputer Center
Open at sourceDOICite

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.

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Cite

BibTeXRIS
BibTeX
@misc{paesani2026singleion,
  title = {{Single-Ion Hydration Through the Lens of Data-Driven Many-Body Potentials}},
  author = {Francesco Paesani and Suman Saha and Richa Rashmi and Henry Agnew and Xuanyu Zhu and Olivia Zhou},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15008896/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008896/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Single-Ion Hydration Through the Lens of Data-Driven Many-Body Potentials
AU  - Francesco Paesani
AU  - Suman Saha
AU  - Richa Rashmi
AU  - Henry Agnew
AU  - Xuanyu Zhu
AU  - Olivia Zhou
PY  - 2026
DA  - 2026/09/16
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008896/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008896/v1
AB  - 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.
ER  -