Environmentally Benign Grape Seed Oil for Corrosion Inhibition: Cutting-Edge Computational Modeling Techniques Revealing the Intermolecular and Intramolecular Synergistic Inhibition Action

The growing interest in eco-friendly alternatives has sparked research into essential oils as corrosion inhibitors, offering an innovative approach. Investigating their unique properties, researchers aim to advance corrosion engineering for a sustainable future. Despite promising lab results, the exact mechanism of their action in corrosion engineering is not fully understood, highlighting the need for further exploration. Using computational modeling, we explored how grape seed oil (GSO) compounds interact with carbon steel (C38) surfaces, unraveling the inhibitive properties against corrosion. Employing various simulation methods, such as density functional theory (DFT), density functional-based tight-binding (DFTB), and molecular dynamics (MD), this study validates experimental findings and unveils novel insights into the underlying mechanisms of these interactions. Quantitative analysis quantifies the inter- and intramolecular synergistic effect and suggests that the LA@OA promotes the charge-transfer process. DFTB calculations reveal that the synergistic action in the parallel adsorption configuration of LA and OA molecules is sufficiently strong to form a stable adsorption layer on the Fe surface with a large negative value of Eads (6.74 eV). Experimental results demonstrated that the inhibition performance of GSO extract exhibited a notable increase with increasing concentrations, reaching a higher efficiency of 79% at 0.5 g/L of GSO. EIS results demonstrated that the existence of the GSO inhibitor film increases the resistance of the charge transfer (about 80 Ω cm2 at 0.5 g/L), indicating the superior barrier anticorrosion properties of the formed film. The theoretical results validate the exceptional anticorrosion performance and provide compelling evidence of the remarkable ability to prevent corrosion of C38 substrate. The findings offer potential pathways for the development of eco-friendly alternatives and interestingly provide a foundation understanding in the field.