Chemistry of the interaction between Imidazole derivatives as corrosion inhibitors molecules and copper/brass/zinc surfaces: A DFT, reactive and classical molecular force fields study
Abdallah El-Asri, Aaziz Jmiai, Hassan Bourzi, Yuanhua Lin, S. El Issami
Topics & Concepts
ReaxFFImidazoleCopperZincMaterials scienceCorrosionMoleculeDensity functional theoryAdsorptionMetalCorrosion inhibitorBrassInorganic chemistryComputational chemistryPhysical chemistryHydrogen bondMetallurgyChemistryOrganic chemistryCorrosion Behavior and InhibitionConcrete Corrosion and DurabilityHydrogen embrittlement and corrosion behaviors in metals