Journal of molecular graphics & modellingMolecular Dynamics SimulationCorrosionSteelDensity Functional TheoryZonisamide
Computational insights into the corrosion inhibition mechanism of hyoscyamine and zonisamide on mild steel: A combined DFT, MD, and NCI analysis.
Valentine Chikaodili Anadebe, Collince Omondi Awere, Abhinay Thakur, Konstantin P Katin, Elyor Berdimurodov, Abir Boublia, Abdullah K Alanazi, Titus Chinedu Egbosiuba, Yacine Benguerba, Eno E Ebenso
Published: 202610.1016/j.jmgm.2025.109193
Abstract
This study employed density functional theory (DFT) and molecular dynamics (MD) simulations to investigate the mechanisms by which hyoscyamine (HYO) and zonisamide (ZNS) inhibit acid corrosion in mild steel. Examining electrical characteristics, surf…
Preview only. Read the full abstract at the source