{
  "abstract": "The solid-liquid equilibrium and solubility of NaCl in water were investigated using molecular dynamics simulations with the NaCl/Madrid force field and the TIP4P/05 water model. Particular attention was given to the influence of the intermolecular cut-off radius, rcut, used to identify ions belonging to the crystalline phase. Simulations were initiated from a NaCl crystal immersed in an aqueous NaCl solution, following the configuration proposed by Manzanilla-Granados et al. After equilibration, the system was analysed over an extended simulation trajectory. The radial distribution function, g(r), was used to establish a physically motivated criterion for distinguishing the crystalline and aqueous phases. Specifically, the first minimum following the principal Na-Cl correlation peak was used to characterise the ionic coordination environment and constrain the range of meaningful cut-off radii. The number of ions remaining in the crystalline phase was then evaluated as a function of rcut, allowing the corresponding solubility to be estimated. The resulting curve exhibits a well-defined inflection point, providing a criterion for identifying the transition between predominantly crystalline and dissolved ionic populations. This approach offers a structural basis for determining NaCl solubility directly from the evolution of the solid-liquid system, avoiding the arbitrary selection of the cut-off distance. The results demonstrate that combining radial distribution functions with cut-off-dependent analysis provides a useful framework for characterising solid-liquid behaviour and estimating the solubility of ionic crystals through molecular dynamics simulations.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.29163",
  "author_total": 1,
  "authors": [
    {
      "name": "Raúl Fuentes-Azcatl"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/73d1wv0gy3jty.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.29163",
  "fulltext_url": null,
  "id": "73d1wv0gy3jty",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.29163",
  "language": null,
  "licence": "CC-BY-NC-SA-4.0",
  "licence_label": "CC BY-NC-SA 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-nc-sa/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.soft"
    ],
    [
      "openalex",
      "1606|Advanced Physical and Chemical Molecular Interactions"
    ]
  ],
  "openalex": "W7223222096",
  "pdf_url": "https://arxiv.org/pdf/2610.29163",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-21",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/73d1wv0gy3jty.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:34:19Z",
      "native_id": "2610.29163",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.29163"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.soft",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Numerical Prediction of NaCl Solubility in Water Using the TIP4P/05 Water Model NaCl/Madrid",
  "title_text": "Numerical Prediction of NaCl Solubility in Water Using the TIP4P/05 Water Model NaCl/Madrid",
  "type": "preprint",
  "updated_at": "2026-10-30T12:34:19Z",
  "url": "https://research.draconitic.com/paper/73d1wv0gy3jty",
  "venue": "arXiv",
  "versions": []
}