{
  "abstract": "Electrode potentials in electrolytes vary systematically with salt concentration, yet establishing a quantitative connection between electrolyte structure and electrode potential remains a longstanding challenge. Here, we demonstrate that the liquid Madelung energy─an atomistically resolved Coulombic descriptor obtained from simulations of all constituent molecules and ions─quantitatively accounts for electrode-potential shifts observed for the solvent-based and ionic liquid electrolytes investigated in the present study, the latter representing the concentrated limit. Decomposition of the Li+ electrostatic energy into contributions from surrounding species reveals two key electrostatic factors governing the potential shift: reduced electrostatic stabilization arising from Li+-anion coordination in the first coordination shell and enhanced Li+-Li+ repulsion emerging in the second coordination shell at high concentrations. This atomistic framework captures structural fluctuations inaccessible to classical Debye-Hückel and pseudo-lattice theories, and can be applied to ionic liquids exhibiting apparent nanoscale heterogeneity. These results demonstrate that the liquid Madelung framework can be extended from conventional solvent-based to ionic liquid electrolytes and provide an atomistic electrostatic perspective for the rational design of next-generation electrolytes composed of complex polyatomic species.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemical System Engineering, School of Engineering, The University of Tokyo, Hongo 7-3-1, Bunkyo-Ku, Tokyo113-8656, Japan.",
    "Sungkyunkwan University Institute of Energy Science & Technology (SIEST), Sungkyunkwan University, Suwon16419, Korea."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Yusuke Irie"
    },
    {
      "affs": [
        0
      ],
      "name": "Atsushi Kitada",
      "orcid": "0000-0002-4387-8687"
    },
    {
      "affs": [
        0
      ],
      "name": "Longjie Liu",
      "orcid": "0009-0007-5074-9668"
    },
    {
      "affs": [
        0
      ],
      "name": "Norio Takenaka",
      "orcid": "0000-0001-7813-4736"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Atsuo Yamada",
      "orcid": "0000-0002-7880-5701"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/1rp9hf9h554t5.bib",
  "cited_by": 0,
  "doi": "10.1021/jacs.6c09488",
  "fulltext_url": "https://europepmc.org/articles/PMC13587669",
  "id": "1rp9hf9h554t5",
  "issns": [
    "0002-7863",
    "1520-5126"
  ],
  "landing_url": "https://europepmc.org/article/MED/42915527",
  "language": "eng",
  "licence": "CC-BY-NC-ND",
  "licence_label": "CC BY-NC-ND",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1503|Ionic liquids properties and applications"
    ]
  ],
  "openalex": "W7207642641",
  "pdf_url": "https://europepmc.org/articles/PMC13587669?pdf=render",
  "pmcid": "PMC13587669",
  "pmid": "42915527",
  "published": "2026-09-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/1rp9hf9h554t5.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:21:02Z",
      "native_id": "MED:42915527",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42915527"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1503|Ionic liquids properties and applications",
      "subfield": "catalysis"
    }
  ],
  "title": "Electrode Potential in Ionic Liquid Enlightened by Liquid Madelung Theory.",
  "title_text": "Electrode Potential in Ionic Liquid Enlightened by Liquid Madelung Theory.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:21:02Z",
  "url": "https://research.draconitic.com/paper/1rp9hf9h554t5",
  "venue": "Journal of the American Chemical Society",
  "versions": []
}