{
  "abstract": "Aluminum nanoparticles (ANPs) are among the most energy-dense solid fuels, yet the atomic mechanisms governing their transition from passivated particles to highly reactive states remain elusive. This stems from a fundamental computational bottleneck: Ab initio methods offer quantum-level fidelity but are restricted to small spatiotemporal scales (<500 atoms, picoseconds), while empirical force fields lack the reactive fidelity required for complex combustion environments. Here, we bridge this gap by employing a human-audited, multiagent framework to make the development and validation of a task-specific machine learning potential (MLP) more traceable and auditable. The workflow coordinates active learning, model evaluation, validation evidence, and human expert review, while leaving scientific interpretation and model-use decisions under researcher control. This collaborative cycle ensures quantum mechanical accuracy while exhibiting near-linear scalability. Strikingly, our simulations reveal a temperature-regulated dual-mode oxidation mechanism: At moderate temperatures, the oxide shell acts as a dynamic \"gatekeeper,\" regulating oxidation through a \"breathing mode\" of transient nanochannels; above a critical threshold, a \"rupture mode\" leads to shell failure and rapid combustion. Importantly, we resolve a decades-old controversy by demonstrating that aluminum cation outward diffusion, rather than oxygen transport, dominates mass transfer in studied regimes, with diffusion coefficients consistently exceeding those of oxygen by 2 to 3 orders of magnitude. These results provide an atomistic framework for interpreting ANP reactivity and illustrate how human-audited agentic workflows can make domain-specific reactive MLP development and deployment more reproducible.",
  "abstract_shown": true,
  "affiliations": [
    "Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai 980-8577, Japan.",
    "School of Chemical Engineering, Dalian University of Technology, Dalian, Liaoning 116024, China.",
    "Suzhou MatSource Technology Co., Ltd., Suzhou, Jiangsu 215000, China.",
    "Frontier Research Institute for Interdisciplinary Sciences, Tohoku University, Sendai 980-8578, Japan."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0,
        1,
        2
      ],
      "name": "Yiming Lu",
      "orcid": "0009-0001-6161-1505"
    },
    {
      "affs": [
        0
      ],
      "name": "Tingyu Lu",
      "orcid": "0009-0008-6620-9516"
    },
    {
      "affs": [
        0,
        3
      ],
      "name": "Di Zhang",
      "orcid": "0000-0001-6347-9344"
    },
    {
      "affs": [
        1
      ],
      "name": "Lili Ye"
    },
    {
      "affs": [
        0
      ],
      "name": "Hao Li",
      "orcid": "0000-0002-7577-1366"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/1ve7xpqmv91gr.bib",
  "cited_by": 0,
  "doi": "10.1073/pnas.2537780123",
  "fulltext_url": "https://europepmc.org/articles/PMC13684298",
  "id": "1ve7xpqmv91gr",
  "issns": [
    "0027-8424",
    "1091-6490"
  ],
  "landing_url": "https://europepmc.org/article/MED/42879469",
  "language": "eng",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2211|Energetic Materials and Combustion"
    ]
  ],
  "openalex": "W7117771011",
  "pdf_url": "https://europepmc.org/articles/PMC13684298?pdf=render",
  "pmcid": "PMC13684298",
  "pmid": "42879469",
  "published": "2026-10-15",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/1ve7xpqmv91gr.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:46Z",
      "native_id": "MED:42879469",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42879469"
    }
  ],
  "subjects": [
    {
      "field": "biochemistry",
      "origin": "journal-openalex:1312|Genomics and Chromatin Dynamics",
      "subfield": "molecular-biology"
    }
  ],
  "title": "Multi-AI agent framework reveals the \"oxide gatekeeper\" in aluminum nanoparticle oxidation.",
  "title_text": "Multi-AI agent framework reveals the \"oxide gatekeeper\" in aluminum nanoparticle oxidation.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:18:46Z",
  "url": "https://research.draconitic.com/paper/1ve7xpqmv91gr",
  "venue": "Proceedings of the National Academy of Sciences of the United States of America",
  "versions": []
}