Multiscale computational modeling of phytochemicals for iron corrosion inhibition: Bridging DFT, SCC-DFTB, and molecular dynamics for eco-friendly solutions
Nuha Wazzan, I.B. Obot, Hassane Lgaz, Zaki Safi, Ohoud S. Al−Qurashi
Topics & Concepts
Molecular dynamicsBridging (networking)Multiscale modelingCorrosionEnvironmentally friendlyMaterials scienceComputational chemistryChemistryBiological systemComputer scienceMetallurgyBiologyEcologyComputer networkCorrosion Behavior and InhibitionElectrochemical Analysis and ApplicationsChemical and Physical Properties in Aqueous Solutions