Theoretical prediction of corrosion inhibition by ionic liquid derivatives: a DFT and molecular dynamics approach
Aymane Omari Alaoui, Walid Elfalleh, B. Hammouti, Abderrahim Titi, Mouslim Messali, Savaş Kaya, Brahim El Ibrahimi, F. El-Hajjaji
Abstract
-imidazol-3-ium bromide ([4AB-Imid] Br). This study aimed to assess the ILs' ability and efficiency to prevent mineral corrosion to understand the underlying mechanisms, as well as to identify the appropriate materials and timing prior to their experimental application. Density functional theory (DFT) was used to predict the electronic properties and reactivity of the molecules under investigation. Furthermore, molecular dynamics (MD) simulations were used to model the atomic-scale interactions between the ILs and metallic surfaces, offering in-depth insights into the adsorption mechanisms and interactions responsible for corrosion inhibitions.