Evidence map›Paper›PMID 42891842›Full record

ArticleJournal of molecular modeling2026

Adsorption mechanism of neutral and protonated HQAP on Fe(110): a DFT, Monte Carlo and molecular dynamics study.

Brahim Amjoud, Soufiane Zerraf, Amrane Younesse, Younes Abboud

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Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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4 authors.

Brahim AmjoudLaboratory of Physical Chemistry of Applied Materials, Faculty of Sciences Ben M'sick, Hassan II University of Casablanca, Casablanca, Morocco.
Soufiane ZerrafLaboratory of Physical Chemistry of Applied Materials, Faculty of Sciences Ben M'sick, Hassan II University of Casablanca, Casablanca, Morocco. soufiane.zerraf@gmail.com.
Amrane YounesseLaboratory of Physical Chemistry of Applied Materials, Faculty of Sciences Ben M'sick, Hassan II University of Casablanca, Casablanca, Morocco.
Younes AbboudLaboratory of Physical Chemistry of Applied Materials, Faculty of Sciences Ben M'sick, Hassan II University of Casablanca, Casablanca, Morocco.

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6 · The paper itself

Abstract

contextThe adsorption of 8-quinolinol-5-azoantipyrine (HQAP) on Fe(110) was investigated to clarify the interfacial behavior of representative neutral and carbonyl-protonated models. Although pKa-based speciation indicated that multiply protonated species dominate under strongly acidic conditions, neutral HQAP-AE and monoprotonated HQAP-OcarbonylH+ were retained for a restricted molecular comparison. Monte Carlo searches identified low-energy starting configurations, and molecular dynamics and radial distribution function analyses showed persistent Fe-N/O proximity over 2000 ps. The nearest-Fe contact of the azo nitrogen on the antipyrine side was shorter in the protonated model over both analysis windows. Other differences depended on the site and time window. The results support persistent multipoint interfacial contacts without demonstrating covalent bonding, chemisorption or a general ranking of adsorption strength.

methodsDensity functional theory (DFT) calculations were performed using the DMol

Indexed as

8-Quinolinol-5-azoantipyrineAdsorption mechanismCorrosion inhibitionDFTMolecular dynamics

Identifiers

PMID42891842

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