Characterization of Combined Adsorption using Fermi Levels, Molecular Dynamics, and Monte Carlo Simulations to Prevent Cu–Zn (111) Alloy Corrosion

Authors

• Mushtaq Jerri Meften, Department of Chemistry, College of Education-Qurna, University of Basrah, Basra 61001, Iraq
• Ammar Abdul Jabbar Kadhim, Department of Chemistry, College of Education-Qurna, University of Basrah, Basra 61001, IraqFollow
• Mohammed Shafeeq Abed, Department of Chemistry, College of Education-Qurna, University of Basrah, Basra 61001, Iraq

Abstract

Experimentally developing corrosion inhibitors requires a significant amount of money and time. In silico advancement empowers selecting inhibitor molecules based on their properties derived from theoretical studies, thereby reducing costs. Our main approaches include theoretical studies such as Fermi levels, electrostatic potential surface (EPS), Fukui indices, molecular dynamics stimulations, and Monte Carlo as indispensable tools to investigate the adsorption mechanisms of molecules 6-((5-(((3S,5R)-2-oxo-5-((2-(pyrazin-2-yloxy) thiazol-5-yl) thio) tetrahydro-2H-thiopyran-3-yl) oxy)isothia-zol-3-yl)thio) nicotinic acid (PTT), and (S)-2-((5-((6-((3-(2-thioxoethoxy)-1,2,4-thiadiazol-5-yl)thio)-1,6-dihydropyra-zin-2-yl)oxy)-1,3,4-thiadiazol-2-yl) thio) acetaldehyde (TTD) on the Cu/Zn (111) alloy. We electronically characterized PTT and TTD, which were proven effective inhibitors. Notably, all results suggested that the two exhibited high stability, enhanced reactivity, and strong surface adsorption, underscoring their potential use in practical applications. Such met-hodology may achieve high acceptance among scientists working on corrosion prevention. These properties are used to identify the mechanism of action of such blockers and ascertain their effectiveness. This comprehensive theoretical app-roach offers crucial insights for developing new and potent corrosion inhibitors, briefly explaining the reactivity concept between the molecules and the Cu/Zn surface.

Recommended Citation

Meften, Mushtaq Jerri; Jabbar Kadhim, Ammar Abdul; and Abed, Mohammed Shafeeq (2026) "Characterization of Combined Adsorption using Fermi Levels, Molecular Dynamics, and Monte Carlo Simulations to Prevent Cu–Zn (111) Alloy Corrosion," Makara Journal of Science: Vol. 30: Iss. 3, Article 7.
DOI: 10.7454/mss.v30i3.3205
Available at: https://scholarhub.ui.ac.id/science/vol30/iss3/7