Molecular Dynamic Simulations and Quantum Chemical Studies of Nitrogen Based Heterocyclic Compounds as Corrosion Inhibitors on Mild Steel Surface

Through the use of theoretical techniques, this study investigated the corrosion inhibition potentials of a few chosen nitrogen-based five membered ring heterocycles, such as ۲-methyl-۱H-imidazole (۲MI), ۲-methyl-oxazole (۲MO), ۲,۴,۵-trimethyl-thizole (۲TT), and ۳-methyl-۴,۵-dihydro-۱H-pyrole (MPP), on the surface of mild steel. To determine the potentials of these compounds in corrosion inhibition and to suggest a mechanism for the process, quantum chemical parameters, Fukui indices, and quench molecular dynamic simulation approaches were used. The corrosion inhibition potentials of the examined compounds were discovered to be caused by the existence of numerous hetero atoms rich in n-electrons, pi-bonds, molecular shape, and charge distribution. The outcomes demonstrated that each molecule's adsorption or binding energy is negative and comparatively low, less than the +۱۰۰kcal/mol threshold. It has also been discovered that, depending on the parameters examined, the ۲TT molecule may be more efficient in preventing corrosion on the Fe(۱ ۱ ۱) surface. This is owing to the sp۳ sulfur heteroatom in its structure, which is probably less electronegative than other sp۳ heteroatoms (oxygen and nitrogen) in the compounds, in addition to the sp۲ nitrogen each of them contained. from the results, all of the investigated compounds have the capacity to prevent mild steel corrosion. The molecules adhere to the physical adsorption process, the mechanism, the expected adsorption/binding energies, and the molecule's examined properties all indicate that ۲TT is substantially a stronger corrosion inhibitor on Fe(۱ ۱ ۱), in the following order: ۲TT >MDP > ۲MI > ۲MO.

کلیدواژه ها:

physisorption ، quantum-chemical parameters ، Molecular Dynamic Simulation ، Binding energy ، Fukui indices