{
  "abstract": "This study elucidates the molecular mechanisms of Rhodamine B (RHB) dye removal from aqueous solution using hydrochar adsorbents through comprehensive molecular dynamics simulations. Three model hydrochars were evaluated across a wide range of concentrations: mixed oxygen-containing functional groups (HC1), pure aromatic carbon (HC2), and hydroxyl-enriched (HC3). HC1 achieved the highest adsorption efficiency (94.5%) and maximum capacity (24.8–620.3 mg g $$^{-1}$$ ), outperforming HC2 (86.1%, 25.4–475.1 mg g $$^{-1}$$ ) and HC3 (92.6%, 20.9–459.5 mg g $$^{-1}$$ ). Both Langmuir and Freundlich isotherms describe the adsorption behaviour, indicating favorable monolayer adsorption on heterogeneous surfaces. Molecular-level analysis identifies van der Waals contacts and $$\\pi$$ – $$\\pi$$ stacking as the primary driving forces, with hydrogen bonding providing secondary stabilization. These results demonstrate that a diverse distribution of oxygen-containing functional groups, rather than pure hydroxyl enrichment, optimises hydrochar for cationic dye removal, offering molecular design guidelines for high-performance biomass-derived adsorbents in wastewater treatment.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "name": "Do Tuong Ha"
    },
    {
      "name": "Thuat T. Trinh",
      "orcid": "0000-0002-1721-6786"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/4kt35mxhzdgfw.bib",
  "cited_by": 0,
  "doi": "10.1038/s41598-026-73508-5",
  "fulltext_url": null,
  "id": "4kt35mxhzdgfw",
  "issns": [
    "2045-2322"
  ],
  "landing_url": "https://www.nature.com/articles/s41598-026-73508-5",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2312|Adsorption and biosorption for pollutant removal"
    ]
  ],
  "openalex": "W7219671510",
  "pdf_url": "https://www.nature.com/articles/s41598-026-73508-5_reference.pdf",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-04",
  "publisher": "Springer Science and Business Media LLC",
  "ris": "https://research.draconitic.com/paper/4kt35mxhzdgfw.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:22Z",
      "native_id": "10.1038/s41598-026-73508-5",
      "source": "crossref",
      "url": "https://www.nature.com/articles/s41598-026-73508-5"
    }
  ],
  "subjects": [
    {
      "field": "earth",
      "origin": "openalex:2312|Adsorption and biosorption for pollutant removal",
      "subfield": "hydrology-soils"
    }
  ],
  "title": "Molecular dynamics reveals functional group control of Rhodamine B hydrochar adsorption",
  "title_text": "Molecular dynamics reveals functional group control of Rhodamine B hydrochar adsorption",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:17:22Z",
  "url": "https://research.draconitic.com/paper/4kt35mxhzdgfw",
  "venue": "Scientific Reports",
  "versions": []
}