Efficiency of some corrosion inhibitors already used in the oil and gas industry;comparison by QM and MM studies

The inhibition performance of three inhibitors for steel corrosion, in ۳.۵wt% NaCl solution, also theinhibition mechanism at the atomic level have been investigated by combining quantum mechanics andmolecular dynamics studies. Simulations have been used to reveal the relationship between the chemicalstructure and performance of the inhibitors. Analyses on absorption, charge transfer, frontier orbitals, reactivity,radial distribution function, and penetration coefficient showed that compounds B and C act as excellentinhibitors against steel corrosion.

کلیدواژه ها:

Inhibitor ، Corrosion ، DFT ، Simulation