{
  "abstract": "Replacing halogenated solvents in organic semiconductor inks benefits from binary mixtures that balance dissolution and film drying, yet mixing changes solvation beyond the pure-solvent contributions. Here, we introduce ShellEx, a three-dimensional contact-shell model distilled from openCOSMO-RS that predicts this endpoint-fixed excess solvation from force-field geometries. Trained on 10,640 calculated curves for aromatic cores resembling organic semiconductors, ShellEx reduces the error by 27% on held-out curves relative to a zero-excess reference, which interpolates linearly between pure-solvent free energies. On 148 measured curves of eight solutes, its error, averaged with equal weight per solute, is similar to that of openCOSMO-RS and below that of simpler baselines. An openCOSMO-RS map of 200 solvent pairs for 35 cores ranks limonene–γ-valerolactone first among six predefined candidate-green pairs, with a median 1.35-fold concentration gain over the zero-excess reference. ShellEx selects the same pair and reproduces the pair ranking with a Spearman correlation of 0.85. ShellEx thus offers a route to prioritize green binary solvent pairs and compositions for halogen-free organic semiconductor inks before experimental testing.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "name": "Taeyoon Ki",
      "orcid": "0000-0002-8092-091X"
    },
    {
      "name": "Kwanghee Lee"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/51wdv5hy0dqm6.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15010855/v1",
  "fulltext_url": null,
  "id": "51wdv5hy0dqm6",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010855/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",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7223185265",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15010855/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-22",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/51wdv5hy0dqm6.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:24Z",
      "native_id": "10.26434/chemrxiv.15010855",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010855/v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Predicting excess solvation in binary solvents toward green organic semiconductor processing",
  "title_text": "Predicting excess solvation in binary solvents toward green organic semiconductor processing",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:24Z",
  "url": "https://research.draconitic.com/paper/51wdv5hy0dqm6",
  "venue": "ChemRxiv",
  "versions": []
}