Computational Insights into the Corrosion Inhibition Potential of ۹-Octadecenal on Mild Steel: A DFT and Molecular Dynamics Study

The inhibitory effect of ۹-Octadecenal (۹AL) on the corrosion of mild steel (Fe(۱۱۰)) was assessed using quantum chemical computations and molecular dynamics (MD) simulations. Various quantum chemical parameters, including EHOMO, ELUMO, energy gap (ΔE), dipole moment (μ), global hardness (η), global softness (σ), absolute electronegativity (χ), and the fraction of electrons transferred (ΔN) were computed. The results illustrated the molecule’s ability to both donate and accept electrons, with Fukui function analysis identifying the terminal carbon (C۱) as the key nucleophilic site and the conjugated double bond (C۹) as the main electrophilic site. In addition, the second Fukui function provided quantitative insights, showing nucleophilic and electrophilic contributions of ۳۹.۶۲% and ۵۸.۴۹%, respectively. MD simulations indicated strong adsorption, characterized by an average binding energy of ۱۹۱.۰۳±۱۴.۶۳ kcal/mol, consistent with chemisorption. The flat adsorption geometry of the molecule on the Fe(۱۱۰) surface promoted optimal surface coverage and the formation of a compact, stable protective layer. These findings suggest that ۹-Octadecenal is a viable and eco-friendly corrosion inhibitor, with further experimental research needed to confirm its potential for industrial use.

کلیدواژه ها:

Adsorption ، chemisorption ، Electron transfer ، Fe(۱۱۰) surface ، fukui function analysis ، Quantum chemical parameters