{
  "abstract": "Predicting speciation in concentrated electrolytes requires accurate ion interactions and adequate sampling of slowly interconverting coordination environments. We combine Zn K-edge extended X-ray absorption fine structure (EXAFS) measurements with long-timescale molecular dynamics (MD) using machine-learning interatomic potentials to study aqueous ZnCl2 from dilute conditions to 30 m. We train revPBE-based DeepMD models with D3 corrections included or excluded for Zn-containing pairs and compare them with DPMD-SCAN, classical MD (CMD), and MACE-MATPES-r2SCAN. EXAFS calculations are benchmarked against hydrated and chloride-coordinated Zn reference complexes, then applied to MD ensembles alongside Zn-Cl coordination free-energy analysis. Increasing concentration reduces octahedral coordination, replaces water with chloride, and promotes chloride-bridged association. All three DeepMD models yield similar EXAFS at 3 m, but DPMD-SCAN shows greater transferability across concentrations, reproducing measured spectral trends, key features of mixed ZnCl2/LiCl spectra, and octahedral fractions consistent with other studies. DFT treatment strongly affects coordination free energies and aggregation; excluding Zn-related D3 corrections does not systematically improve EXAFS agreement. CMD shows larger spectral discrepancies and less consistent coordination trends. MACE-MATPES-r2SCAN improves upon CMD and yields spectra comparable to DPMD-SCAN, which provides more consistent agreement and greater computational efficiency. Neighbor-resolved analysis shows that distance disorder and scattering-path interference can produce similar EXAFS signatures for distinct coordination ensembles, highlighting the need for rigorous sampling and ensemble-averaged spectra to distinguish isolated from chloride-bridged Zn species.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.30513",
  "author_total": 9,
  "authors": [
    {
      "name": "Junhan Chen"
    },
    {
      "name": "Luke D. Gibson"
    },
    {
      "name": "Nadia N. Intan"
    },
    {
      "name": "Darren M Driscoll"
    },
    {
      "name": "Mahalingam Balasubramanian"
    },
    {
      "name": "John L. Fulton"
    },
    {
      "name": "Gregory K. Schenter"
    },
    {
      "name": "Christopher J. Mundy"
    },
    {
      "name": "Mohammadhasan Dinpajooh"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/8edax4pgzhetm.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.30513",
  "fulltext_url": null,
  "id": "8edax4pgzhetm",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.30513",
  "language": null,
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "openalex",
      "3108|X-ray Spectroscopy and Fluorescence Analysis"
    ]
  ],
  "openalex": "W7223391362",
  "pdf_url": "https://arxiv.org/pdf/2610.30513",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-21",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/8edax4pgzhetm.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:34:34Z",
      "native_id": "2610.30513",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.30513"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "Concentration-Dependent Speciation in ZnCl2 Electrolyte Solutions: Transferability of Machine-Learning Interatomic Potentials and Speciation Sensitivity of EXAFS",
  "title_text": "Concentration-Dependent Speciation in ZnCl2 Electrolyte Solutions: Transferability of Machine-Learning Interatomic Potentials and Speciation Sensitivity of EXAFS",
  "type": "preprint",
  "updated_at": "2026-10-30T12:34:34Z",
  "url": "https://research.draconitic.com/paper/8edax4pgzhetm",
  "venue": "arXiv",
  "versions": []
}