Corrosion inhibition properties and pKa calculations of some common corrosion inhibitors: Quantum chemical simulations
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Abstract
Four organic compounds with various sizes, geometries, and reactive groups, namely hexylamine, morpholine, pyrazine carboxamide, and 11-mercaptoundecanoic acid, which have been reported experimentally for their corrosion inhibition property for both the bottom and the top metallic surfaces of the wet gas pipeline, are investigated by computational chemistry using density functional theory (DFT) simulations. Their inhibition properties are compared using several parameters such as HOMO/LUMO energies, global softness, and fraction of electrons transferred to metallic atoms. The reactive sites are studied through Fukui function. The fraction of protonated/deprotonated molecules to non-reactive molecules in water is determined by the acid dissociation constant, pKa, calculated over the thermodynamic cycle using Solvation Model Based on Density (SMD). Consideration of all these parameters suggests that pyrazine carboxamide may be the best potential candidate due to its highest reactivity and ability to donate electrons, with additional suitability for the top surface protection.
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