A Comprehensive Computational Study of N-Phenylacetamide Derivatives as Corrosion Inhibitors for Copper: Insights from DFT and Molecular Dynamics
Zakaria Ait El Caid, Driss Benmessaoud Left, A. Thoume, Rachid Kellal, M. Zertoubi
Topics & Concepts
AcetamideElectronegativityDensity functional theoryMolecular dynamicsComputational chemistryChemistryCopperMolecular orbitalPhysical chemistryErosion corrosion of copper water tubesQuantum chemicalHOMO/LUMOMoleculeOrganic chemistryCorrosion Behavior and InhibitionConcrete Corrosion and DurabilitySynthesis of Tetrazole Derivatives