Evaluation of Anticorrosion Properties of 1, 2 ,4-triazole Derivatives on Steel in Acidic Media using Quantum Chemical Calculation and Molecular Dynamic Simulation Methods

Molecular modelling approach has been used for the prediction of anticorrosion properties of 1, 2, 4-triazole derivatives on steel in acidic medium by the quantum chemical calculation and molecular dynamics (MD) simulation methods. Quantum chemical parameters such as the highest occupied molecular orbital (E-HOMO), the energy of the lowest unoccupied molecular orbital (E-LUMO), energy band gap (?E), dipole moment, global electronic chemical potential (µ), chemical softness (s), chemical hardness (?) and electrophilicity () have been calculated and discussed. The reactive sites of the inhibitor molecules were found to be on the nitrogen-atom of the Triazolic ring and on the p-electron centers. Furthermore, molecular dynamics simulation was applied to search for the best inhibitor adsorption configuration over Fe (110) surface. The best adsorption energy was found to be -430.27 kcal/mol (inhibitor 3). The adsorptions occurred via chemisorption.