{
  "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.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry",
    "University of California San Diego",
    "Program in Materials Science and Engineering",
    "Halicioğlu Data Science Institute",
    "San Diego Supercomputer Center"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "affs": [
        0,
        1,
        2,
        3,
        4
      ],
      "name": "Francesco Paesani",
      "orcid": "0000-0002-4451-1203"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Suman Saha"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Richa Rashmi"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Henry Agnew"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Xuanyu Zhu"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Olivia Zhou"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/9v1kbcrjbyhpa.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008896/v1",
  "fulltext_url": null,
  "id": "9v1kbcrjbyhpa",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008896/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7213337583",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-16",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/9v1kbcrjbyhpa.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:19Z",
      "native_id": "10.26434/chemrxiv.15008896",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008896/v2"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Single-Ion Hydration Through the Lens of Data-Driven Many-Body Potentials",
  "title_text": "Single-Ion Hydration Through the Lens of Data-Driven Many-Body Potentials",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:24Z",
  "url": "https://research.draconitic.com/paper/9v1kbcrjbyhpa",
  "venue": "ChemRxiv",
  "versions": []
}