{
  "abstract": "The COSMO-SAC-Phi model developed by Soares et al. extends the COSMO-SAC activity-coefficient framework into a full equation of state by explicitly accounting for pressure effects. In this approach, pure substances and mixtures are represented as pseudo-mixtures consisting of the actual number of moles and an additional pseudo-component that describes free volume, or holes. In this work, we implement this extension within the openCOSMO-RS framework and evaluate it using a large and diverse set of molecules and binary systems. The resulting equation of state includes an extensive open-source parameter set with around 1800 pure-component entries, made freely available to the academic community. The four pure-component parameters were fitted to vapor-pressure and liquid-molar volume data for each substance. Model performance was assessed against two benchmark equation-of-state databases, one for pure compounds and one for binary mixtures, without introducing any binary interaction parameters. The resulting openCOSMO-RS-Phi model reproduces the accuracy of the original COSMO-SAC-Phi formulation while providing a fully open-source and accessible implementation for the scientific community. Beyond its immediate utility, it also establishes a foundation for future development of predictive EoS for electrolyte solutions.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": "Journal reference: Markgraf, J., Lisboa Girardi, D. G., Smirnova, I. & Müller, S. Extension of openCOSMO-RS into a full open-source equation of state: Implementation, parameterization, and benchmarking. Fluid Phase…",
  "arxiv": "2606.30892",
  "author_total": 4,
  "authors": [
    {
      "name": "Jan Markgraf"
    },
    {
      "name": "D. G. Lisboa Girardi"
    },
    {
      "name": "Irina Smirnova"
    },
    {
      "name": "Simon Müller"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/dh0q68jc1z2kc.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2606.30892",
  "fulltext_url": null,
  "id": "dh0q68jc1z2kc",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2606.30892",
  "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",
      "cond-mat.stat-mech"
    ],
    [
      "arxiv",
      "physics.chem-ph"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2606.30892",
  "pmcid": null,
  "pmid": null,
  "published": "2026-06-29",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/dh0q68jc1z2kc.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:34:04Z",
      "native_id": "2606.30892",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2606.30892"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.stat-mech",
      "subfield": "statistical-nonlinear"
    }
  ],
  "title": "Extension of openCOSMO-RS Into a Full Open-Source Equation of State: Implementation, Parameterization, and Benchmarking",
  "title_text": "Extension of openCOSMO-RS Into a Full Open-Source Equation of State: Implementation, Parameterization, and Benchmarking",
  "type": "preprint",
  "updated_at": "2026-10-30T12:34:04Z",
  "url": "https://research.draconitic.com/paper/dh0q68jc1z2kc",
  "venue": "arXiv",
  "versions": [
    {
      "doi": "10.1016/j.fluid.2026.114820",
      "pid": null,
      "relation": "published-as",
      "title": null,
      "venue": null
    }
  ]
}