ATOMISTIC SIMULATION STUDY ON THE CORROSION INHIBITION BY SOME PHTHALIMIDE DERIVATIVES

Abstract

In this study, we used both the semi empirical PM3 and the molecular dynamics simulation methods based on the density functional theory to pursue an accurate description of the corrosion inhibition behavior of some phthalimide derivatives on the copper in the nitric acid solution which have been studied previously by another researchers work, via determine the relationship between the molecular structure of phthalimide derivatives and inhibition efficiency. Experimental work by using the weight loss method and polarization techniques suggests that these derivatives can be used a inhibitor. First, We have modeled these three derivatives using the PM3 and DFT to get the most stable structure to describe the electronic parameters which are allied with inhibition efficiency such as the 𝐸Homo, E LUMO, the charge distribution, absolute electronegativity (v) values. However, the theoretical study was in agreement with previous experimental stud, by considering that all these derivatives can be used as inhibitor