Atomistic Modeling of Corrosion Inhibition: The Role of Oxides

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Iqbal, Mazhar, 2025, "Atomistic Modeling of Corrosion Inhibition: The Role of Oxides", https://doi.org/10.82201/UY2NDS, BSC Dataverse, V1
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Description
Corrosion is the degradation of metals through reactions with the atmosphere and has a large economic impact, costing around US$2.5 trillion globally, or 3.4% of GDP. This study aims to realistically model how corrosion inhibitors like 2-mercaptobenzimidazole (MBI) interact with oxidized copper surfaces in water, helping to understand and prevent copper corrosion through detailed simulations of inhibitor, oxide, and solvent interactions. (2025-09-16)
Subject Chemistry
Keyword Cu corrosion inhbition, DFT, AIMD, Oxidized Cu modeling, 2-mercaptobenzimidazole, MBI
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