{
  "abstract": "Understanding how molecular-scale structural variations propagate into film-level mechanical and transport properties at metal/organic interfaces remains a central challenge in interfacial science. Here, all-atom molecular dynamics simulations (GAFF2, explicit 1.0 mol/L HCl) of self-assembled inhibitor films are used to isolate the role of a single five-membered linker ring — planar aromatic isoxazole (IBIM) versus non-planar saturated isoxazoline (HIBIM) — within otherwise identical N-substituted benzimidazolone inhibitors, so that film-level differences can be attributed to ring planarity alone. The planar IBIM film shows caged, sub-diffusive molecular motion, whereas HIBIM packs more densely through stronger van der Waals cohesion but at the cost of a three-fold higher internal Coulombic repulsion, a latent electrostatic penalty that undermines film stability. These computed descriptors are consistent with the experiments on mild steel in 1.0 mol/L HCl: electrochemical impedance spectroscopy and potentiodynamic polarization give inhibition efficiencies above 97% for both compounds at 10–4 mol/L, with IBIM retaining its performance at 328 K while HIBIM declines, and atomic force microscopy reveals a markedly smoother surface under the IBIM film. The results establish a structure–property principle for organic films on metals: planar, conjugated linkers favor rigid, thermally stable interfacial films by minimizing destabilizing Coulombic repulsion rather than by maximizing van der Waals attraction — a design criterion relevant to corrosion inhibitors, self-assembled monolayers, and functional organic interfaces.",
  "abstract_shown": true,
  "affiliations": [
    "Laboratory of Engineering, Electrochemistry, Modeling and Environment, Faculty of Sciences, Sidi Mohamed Ben Abdellah University, Fez, Morocco",
    "Laboratory of Molecular Chemistry, Faculty of Sciences Semlalia, Cadi Ayyad University, Marrakech, Morocco",
    "Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), P.O. Box, 90950, Riyadh, 11623, Saudi Arabia; Corresponding author.",
    "Department of Architectural Engineering, Hanyang University ERICA, 55 Hanyangdaehak-ro, Sangrok-gu, Ansan-si, Gyeonggi-do, 15588, Republic of Korea",
    "Chemistry Department, Umm Al-Qura University, Al-Qunfudah University College, Makkah, Saudi Arabia",
    "Innovative Durable Building and Infrastructure Research Center, Center for Creative Convergence Education, Hanyang University ERICA, 55 Hanyangdaehak-ro, Sangrok-gu, Ansan-si, Gyeonggi-do, 15588, Republic of Korea"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 11,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "H. Elmrayej"
    },
    {
      "affs": [
        0
      ],
      "name": "W. Ettahiri"
    },
    {
      "affs": [
        0
      ],
      "name": "G. En-Nabety"
    },
    {
      "affs": [
        1
      ],
      "name": "M. Adardour"
    },
    {
      "affs": [
        2
      ],
      "name": "M. Messali"
    },
    {
      "affs": [
        1
      ],
      "name": "N. El Messaoudi"
    },
    {
      "affs": [
        3
      ],
      "name": "Han-seung Lee"
    },
    {
      "affs": [
        4
      ],
      "name": "Awad A. Alrashdi"
    },
    {
      "affs": [
        1
      ],
      "name": "M.M. Abou-krisha"
    },
    {
      "affs": [
        5
      ],
      "name": "Hassane Lgaz"
    },
    {
      "affs": [
        0
      ],
      "name": "M. Taleb"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/5wmk9k3nb1abc.bib",
  "cited_by": 0,
  "doi": "10.1016/j.ijoes.2026.101523",
  "fulltext_url": "http://www.sciencedirect.com/science/article/pii/S1452398126002452",
  "id": "5wmk9k3nb1abc",
  "issns": [
    "1452-3981"
  ],
  "landing_url": "https://doi.org/10.1016/j.ijoes.2026.101523",
  "language": "en",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "lcc",
      "QD450-801"
    ],
    [
      "lcc",
      "TP250-261"
    ],
    [
      "openalex",
      "2505|Corrosion Behavior and Inhibition"
    ]
  ],
  "openalex": "W7220694786",
  "pdf_url": "https://www.sciencedirect.com/science/article/pii/S1452398126002452/pdf",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-30",
  "publisher": "Elsevier",
  "ris": "https://research.draconitic.com/paper/5wmk9k3nb1abc.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T13:43:42Z",
      "native_id": "510a0d852eb8452fa26022f07dd01f4a",
      "source": "doaj",
      "url": "https://doi.org/10.1016/j.ijoes.2026.101523"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Corrosion Behavior and Inhibition",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Effect of ring planarity on the corrosion inhibition of mild steel by benzimidazolone derivatives: A molecular dynamics and electrochemical study",
  "title_text": "Effect of ring planarity on the corrosion inhibition of mild steel by benzimidazolone derivatives: A molecular dynamics and electrochemical study",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T13:43:42Z",
  "url": "https://research.draconitic.com/paper/5wmk9k3nb1abc",
  "venue": "International Journal of Electrochemical Science",
  "versions": []
}