Journal
ARABIAN JOURNAL OF CHEMISTRY
Volume 10, Issue 1, Pages 121-130Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.arabjc.2015.01.005
Keywords
Thiazole; Corrosion inhibitors; Surface energy; Density functional theory; Molecular dynamics; simulation
Categories
Funding
- Natural Science Foundation of China [21376282]
- Chongqing Graduate Student Research Innovation Project [CYB14019]
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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. 4ATA 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. (C) 2015 The Authors. Production and hosting by Elsevier B. V. on behalf of King Saud University.
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