Abstract
Corrosion inhibition mechanism of six 2-amino-5-alkyl-1,3,4-thiadiazole compounds, for metal surface corrosion was studied by combining quantum chemistry, molecular mechanics and molecular dynamics simulation methods. Molecular reactivity parameters such as [Formula: see text], [Formula: see text], Fukui index were obtained and revealed that the change in alkyl chain length has little influence on the reactivity of thiadiazole inhibitor molecules. Molecular mechanics calculation results show that the molecule with elongated alkyl chain could form self-assembled membrane with higher stability and coverage rate to prevent the diffusion of corrosive substances to metal surface. Molecular dynamics simulation revealed the -equilibrium adsorption behavior of these thiadiazole molecules on metal surface and the calculated results were in agreement with the experimentally determined inhibition efficiencies.
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