{
  "abstract": "Tailoring Li+ solvation structures has emerged as a promising design principle across multiple Li metal battery (LMB) electrolytes, with localized high concentration electrolytes (LHCE) emerging as a leading candidate. However, rational design of these electrolytes remains limited by a poor quantitative understanding of how molecular properties govern Li+ solvation shell composition. Here we introduce a mean field modeling framework, built on an Ising model, that predicts solvation shell composition from donor number (DN), acceptor number (AN), molar ratio, and molecular size. This framework is end-to-end differentiable, which enables parameterization directly from molecular dynamics (MD) solvation structures via gradient-based optimization. Focusing on LHCE, the model achieves 10.7% RMSE and R2=0.87 for shell composition, 2.3% RMSE on free solvent ratio, and further reproduces solvation trends in real LHCE electrolytes, at a fraction of MD's cost. Our model also shows good generalizability on other electrolyte systems in addition to LHCE. Analysis of its interaction terms shows that DN dominates Li+ solvation energetics, providing a thermodynamic basis for empirical DN-based design rules. We further demonstrate the model's design utility on the LiTFSI/tetraglyme (G4) system absent from training. The model identifies fluorobenzene (FB) as a promising diluent and predicts a salt-concentration window with anion-rich solvation shells and low free solvent, favorable for stable anion-derived SEIs and high oxidative stability, respectively. This prediction is validated by higher-fidelity MD. This work establishes an interpretable differentiable framework for predicting Li+ solvation shell composition, with potential to extend to other electrolyte classes.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.05671",
  "author_total": 4,
  "authors": [
    {
      "name": "Hancheng Zhao"
    },
    {
      "name": "Hongyi Lin"
    },
    {
      "name": "Celia Kelly"
    },
    {
      "name": "Venkatasubramanian Viswanathan"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/1et9wcta2cwb0.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.05671",
  "fulltext_url": null,
  "id": "1et9wcta2cwb0",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.05671",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "openalex",
      "2208|Advanced Battery Materials and Technologies"
    ]
  ],
  "openalex": "W7212020073",
  "pdf_url": "https://arxiv.org/pdf/2609.05671",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-04",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/1et9wcta2cwb0.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:19:48Z",
      "native_id": "2609.05671",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.05671"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Differentiable Solvation Shell Model for Rational Electrolyte Design",
  "title_text": "Differentiable Solvation Shell Model for Rational Electrolyte Design",
  "type": "preprint",
  "updated_at": "2026-10-30T12:19:48Z",
  "url": "https://research.draconitic.com/paper/1et9wcta2cwb0",
  "venue": "arXiv",
  "versions": []
}