{
  "abstract": "This work presents an ab initio quantum-chemistry-based one-bin, three-temperature (1-bin 3T) model for non-equilibrium thermochemistry of homogeneous chemical systems in their electronic ground state, derived using the multi-group maximum-entropy principle. The proposed framework captures both vibrational and rotational non-equilibrium effects, thereby enabling an accurate representation of thermochemical behavior in high-temperature gases. To account for departures from equilibrium dissociation, a non-equilibrium correction factor derived from ro-vibrational State-to-State (StS) analysis is incorporated into the population distribution. Because this correction is constructed from the quasi-steady-state (QSS) distribution, the resulting model is valid only for systems and conditions under which the QSS assumption holds. The proposed 1-bin 3T model is validated across a broad range of zero-dimensional test cases through comparisons with high-fidelity StS simulations and Direct Molecular Simulations (DMS). The results demonstrate excellent agreement between the reduced-order model and high-fidelity approaches for both dissociating and recombining environments. Overall, the 1-bin 3T model shows strong potential as an efficient and accurate framework for modeling non-equilibrium thermochemical behavior, while keeping computational costs orders of magnitude lower than the high fidelity ro-vibrational StS simulations.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.35800",
  "author_total": 3,
  "authors": [
    {
      "name": "Aakanksha Notey"
    },
    {
      "name": "Sung Min Jo"
    },
    {
      "name": "Marco Panesi"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/eq6eeh1w4q1nk.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.35800",
  "fulltext_url": null,
  "id": "eq6eeh1w4q1nk",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.35800",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "openalex",
      "2604|Gas Dynamics and Kinetic Theory"
    ]
  ],
  "openalex": "W7223962665",
  "pdf_url": "https://arxiv.org/pdf/2610.35800",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-26",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/eq6eeh1w4q1nk.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:35:35Z",
      "native_id": "2610.35800",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.35800"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "An Ab Initio Quantum-Chemistry-Based Three-Temperature Approach for Non-Equilibrium Hypersonic Flows: Application to Homogeneous 0-D Chemical Systems",
  "title_text": "An Ab Initio Quantum-Chemistry-Based Three-Temperature Approach for Non-Equilibrium Hypersonic Flows: Application to Homogeneous 0-D Chemical Systems",
  "type": "preprint",
  "updated_at": "2026-10-30T12:35:35Z",
  "url": "https://research.draconitic.com/paper/eq6eeh1w4q1nk",
  "venue": "arXiv",
  "versions": []
}