Theoretical Approach to the Corrosion Inhibition of Some Imidazoline Derivatives on Iron Surface Using Molecular Dynamic Simulations and Quantum Chemical Calculations

Molecular dynamic (MD) simulations and quantum chemical calculations were used to study the adsorption and inhibitive effect of (Z) -2- (2- (henicos-12-en-1-yl) -4, 5-dihydro-1H-imidazol-1-yl) ethan-1-amine (HNED and 2- (2- ( (10Z 13Z) -nonadeca-10, 13-dien-1-yl) -4, 5-dihydro-1H-imidazol-1-yl) -ethan-1-ol (NDDI) on iron at 333 K and 353 K using different chemical parameters. The results show the imidazoline ring to lay out plainly with the iron surface, with the molecules having different geometry structures at the different temperatures studied. The active sites for adsorption of these molecules were shown to be the N=C-N region on the imidazoline ring, the double bonded carbons atom at the hydrophobic tail and the rarely nitrogen and oxygen heteroatoms. Considering both the molecular dynamic simulation and the quantum chemical calculations, the order for the inhibitive/adsorption effect is given as NDDI greater than HNED at geometry optimization, NDDI greater than HNED at 333 K and HNED greater than NDDI at 353 K. Theoretically NDDI is more preferred based on the results obtained using their geometry optimized structures. The molecules are said to be physically adsorbed on the iron surface.