DFT and Molecular Dynamic Simulation Studies of Corrosion Inhibition of Fatty Acids on Mild Steel Surface

2024/10/17 by Shuaibu, Muhammad, Ayuba, Abdullahi Muhammad

paper · doi:10.48393/imist.prsm/jases-v5i3.50505

Abstract

Theoretical investigations employing quantum chemical parameters calculations and molecular dynamics were conducted to study the corrosion inhibition of iron (110) surface by four fatty acids: tridecanoic acid (Tri), tetradecanoic acid (Tet), n-hexadecanoic acid (Hex), and 9-octadecenoic acid (9IC). Parameters such as EHOMO, ELUMO, energy gap (ΔE), dipole moment (μ), global hardness (η), global softness (σ), absolute electronegativity (χ), and the fraction of electrons transferred (ΔN) from the fatty acid molecules to the mild steel surface were computed. The Fukui function was employed to assess local reactive sites. Molecular dynamics simulations were used to analyze inhibitor molecules' adsorption energies on the Fe (110) surface, confirming all four fatty acids as effective inhibitors for mild steel, with chemisorption as the predominant process. The binding strength of inhibitors on the mild steel surface followed the order: 9IC > Tet > Hex > Tri, with binding energies of 182.84 ± 0.02 kcal/mol for 9-octadecenoic acid, 166.73 ± 14.05 kcal/mol for Tet, 166.32 ± 0.13 kcal/mol for Hex, and 153.73 ± 11.46 kcal/mol for Tri. In conclusion, these fatty acids show potential as inhibitors for mild steel, with 9-octadecenoic acid being the most effective.

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