Iqbal, MazharMartins, Ernane de FreitasTodorova, NevenaFu, ZhonghengCole, IvanOrdejón, Pablo2026-07-032026-07-03ORCID:/0000-0001-6582-1457/work/219176357https://hdl.handle.net/1885/733812647A detailed understanding of the adsorption mechanism of organic corrosion inhibitors is essential, as these molecules must form film barriers on the metal surface to prevent corrosion-associated electrochemical reactions. In this regard, molecular modeling approaches can be valuable; however, the works reported in the literature to date use very simple models. This mini-review discusses the different kinds of copper surface models and theoretical methods used to simulate adsorbate-surface interactions. We focus on how authors have simulated an atmospheric corrosive medium − ambient containing moisture and pollutants, leading to a thin aqueous layer on the surface containing electrolyte ions such as chloride and others − to evaluate the realistic inhibitor’s adsorption mechanism. Finally, we discuss what kind of surface models and modeling approaches should be used to address two main aspects: a realistic description of adsorbate-surface interactions and the inhibitor’s adsorption mechanism under experimental corrosive conditions. (Figure presented.)enPublisher Copyright: © The Author(s) 2026.202610.1038/s41529-026-00779-8105040373090