Theoretical evaluation of the corrosion inhibition performance of 1,3-thiazole and its amino derivatives

The corrosion inhibition performances of three corrosion inhibitors on mild steel in acidic medium, namely 1,3-thiazole (TA), 2-amine-1,3-thiazole (2-ATA), and 4-amine-1,3-thiazole (4-ATA), were theoretically evaluated using quantum chemistry calculations and molecular dynamics simulations both in g...

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Bibliographic Details
Published in:Arabian journal of chemistry 2017-01, Vol.10 (1), p.121-130
Main Authors: Guo, Lei, Ren, Xiaolei, Zhou, Yang, Xu, Shenying, Gong, Yulong, Zhang, Shengtao
Format: Article
Language:English
Subjects:
Corrosion inhibitors
Density functional theory
Molecular dynamics simulation
Surface energy
Thiazole
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Summary:The corrosion inhibition performances of three corrosion inhibitors on mild steel in acidic medium, namely 1,3-thiazole (TA), 2-amine-1,3-thiazole (2-ATA), and 4-amine-1,3-thiazole (4-ATA), were theoretically evaluated using quantum chemistry calculations and molecular dynamics simulations both in gas phase and aqueous phase. The frontier orbital energy, global activity, and Fukui indices were studied. Adsorption energy of corrosion inhibitors on iron surface was calculated. Furthermore, a prediction of iron crystal morphology was performed, and the surface energies were obtained. The results indicate that Fe (110) surface possesses the lowest surface energy. 4-ATA shows the highest reaction activity among the three molecules. The binding energies of the corrosion inhibitor molecules and iron surface follow the order 4-ATA>2-ATA>TA.
ISSN:1878-5352
1878-5379
DOI:10.1016/j.arabjc.2015.01.005