Abstract
The corrosion prevention mechanism of steel by apricot juice as green chemicals was better understood using molecular dynamics and quantum chemistry simulations. Furthermore, mathematical and statistical analysis were a powerful tool for building a relationship between inhibitor performance and independent variables. Eighteen main compounds of apricot juice were investigated using quantum chemical calculations. HOMO energy, LUMO energy, energy gap, chemical hardness, electrophilicity index, softness, and back donation were calculated as identifications parameters. Caffeic acid, beta-cyclocitral and gallic acid were observed as the most potent inhibitors between all the studied components. In addition, docking studies were applied to present the interactions with A.ferrooxidans bacteria that caused the corrosion. Mathematical model, with good correlation coefficient, was designed to link quantum chemical characteristics to theoretical inhibitory efficiency (%IEcal). Theoretical data were compared with experimental one (%IEexp). %IEexp was ranged from 53 to 75%, while the %IEcal was ranged from 61 to 73%.
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