{
  "abstract": "The lattice Boltzmann method (LBM) provides an efficient framework for simulating species transport in electrochemical systems; however, conventional formulations commonly rely on ideal or dilute-solution descriptions that neglect molecular-scale non-idealities near solid–electrolyte interfaces. In this work, we extend our previously developed LBM formulation to incorporate non-ideal thermodynamic contributions through the excess chemical potential. The resulting formulation retains the original kinetic structure of the LBM, with non-ideal effects introduced through a modified source term in the species transport equation. This treatment provides a general thermodynamic closure through which steric interactions, species-specific interfacial free energies, and, more generally, excess free-energy models can be incorporated within the same transport framework. The formulation is demonstrated for the electrical double layer by progressively introducing finite-size effects and species-specific microscopic interfacial free-energy contributions. The results show that steric interactions substantially limit the large interfacial ion concentrations predicted by the classical point-ion Poisson–Boltzmann description, while microscopic free-energy contributions produce a further reorganization of the ionic distributions and, consequently, of the interfacial charge density and electrostatic potential. Using hypothetical short-ranged free-energy profiles, the calculations further demonstrate that molecular-scale thermodynamic information can generate an electrostatic response extending beyond the spatial range of the microscopic input through the self-consistent redistribution of charge. The present formulation therefore establishes the excess chemical potential as a natural bridge between microscopic interfacial thermodynamics and mesoscopic species transport. Although analytical free-energy profiles are employed here for demonstration, the framework is not restricted to a particular functional form and permits the direct incorporation of speciesspecific free-energy information obtained from molecular or atomistic simulations, providing a route toward atomistically informed LBM simulations of electrochemical transport.",
  "abstract_shown": true,
  "affiliations": [
    "Faculty of Chemistry,, Theoretical Catalysis and Electrochemistry",
    "University of Duisburg–Essen",
    "Cluster of Excellence RESOLV",
    "Center for Nanointegration Duisburg–Essen (CENIDE"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Ebrahim Tayyebi"
    },
    {
      "affs": [
        0,
        1,
        2,
        3
      ],
      "name": "Kai S. Exner"
    },
    {
      "name": "ebrahim tayyebi",
      "orcid": "0000-0002-9461-0410"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/8ny4kb2yfrft4.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008379/v1",
  "fulltext_url": null,
  "id": "8ny4kb2yfrft4",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008379/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",
      "2206|Lattice Boltzmann Simulation Studies"
    ]
  ],
  "openalex": "W7211918198",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008379/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-06",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/8ny4kb2yfrft4.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008379",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008379/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "Towards Reactive Electrochemical Transport Using the Lattice Boltzmann Method. Part II: Atomistically Informed Non-Ideal Species Transport",
  "title_text": "Towards Reactive Electrochemical Transport Using the Lattice Boltzmann Method. Part II: Atomistically Informed Non-Ideal Species Transport",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:17Z",
  "url": "https://research.draconitic.com/paper/8ny4kb2yfrft4",
  "venue": "ChemRxiv",
  "versions": []
}