Theoretical prediction of corrosion inhibition by ionic liquid derivatives: a DFT and molecular dynamics approach
Aymane Omari AlaouiSystems Engineering, Modeling and Analysis Laboratory, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, BP 1796 Atlas, Fez 30000, MoroccoWalid ElfallehDepartment of Biology, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, 11623, Saudi ArabiaB. HammoutiEuromed University of Fes, UEMF, Fes, MoroccoAbderrahim TitiEngineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME), Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, BP 1796 Atlas, Fez 30000, MoroccoMouslim MessaliDepartment of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), PO Box 90950, Riyadh 11623, Saudi ArabiaSavaş KayaSivas Cumhuriyet University, Health Services Vocational School, Department of Pharmacy, Sivas, 58140, TurkeyBrahim El IbrahimiFaculty of Applied Sciences, Department of Applied Chemistry, IBNOU ZOHR University, 86153 Aït Melloul, MoroccoF. El-HajjajiSystems Engineering, Modeling and Analysis Laboratory, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, BP 1796 Atlas, Fez 30000, Morocco
2025en
ABI
Annotatsiya
-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.
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