DFT , Monte Carlo and Molecular Dynamics modeling of the Carvacrol, Camphor and Linalool /Al(111) Interaction

Abstract

In this work, the interaction of three natural compounds: carvacrol (Inh-1), camphor (Inh-2), and linalool (Inh-3) on the Al(111) surface have been studied using DFT/B3LYP/6-31G(d,p), to understand adsorption behavior on the metal surface. The results obtained show a strong correlation between the inhibitory efficiency (IE%) of aluminum corrosion and the quantum chemical parameters of reactivity derived from DFT. In addition, the interactions between the three natural inhibitors and the aluminum surface were studied using Monte Carlo (MC) and molecular dynamics simulations, as a result, the three molecules have strong interactions with the metal surface and thus have excellent predictive power for inhibition against metal corrosion, the three corrosion inhibitors have higher inhibitory efficiency and can be used as inhibitors to minimize the corrosion rate of the metal, therefore, the efficiency of Inh-1 is more important than the efficiency of Inh-2 and Inh-3.