| Issue |
E3S Web Conf.
Volume 481, 2024
International Conference on Sustainable Chemistry (ICSChem 2023)
|
|
|---|---|---|
| Article Number | 05004 | |
| Number of page(s) | 8 | |
| Section | Green Chemistry | |
| DOI | https://doi.org/10.1051/e3sconf/202448105004 | |
| Published online | 26 January 2024 | |
Theoretical study of copper corrosion prevention by terpenoid green inhibitors of thymol, carvacrol, and thymohydroquinone
1 Chemistry Education Division, FKIP, University of Mataram. Jalan Majapahit No 62, Mataram, 83125, Indonesia
2 Chemistry Department, FMIPA, University of Mataram. Jalan Majapahit No 62, Mataram, 83125, Indonesia
* Corresponding author: rizal@unram.ac.id
Electronic parameters have been used to predict the corrosion inhibition performance of the green inhibitors of thymol, carvacrol, and thymohydroquinone against copper. Molecular modeling was carried out at the density functional and ab initio levels and Monte Carlo molecular dynamics. Tymohydroquinone can prevent copper corrosion better than the other two monoterpenoids. Molecular dynamics studies show that corrosion inhibitors are adsorbed on the metal surface, thereby inhibiting corrosion from occurring on the metal surface.
© The Authors, published by EDP Sciences, 2024
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