Computational Design of Anticorrosion Properties of Novel, Low-Molecular Weight Schiff Bases
Artykuł w czasopiśmie
MNiSW
140
Lista 2021
| Status: | |
| Autorzy: | Malinowski Szymon |
| Dyscypliny: | |
| Aby zobaczyć szczegóły należy się zalogować. | |
| Rok wydania: | 2022 |
| Wersja dokumentu: | Drukowana | Elektroniczna |
| Język: | angielski |
| Numer czasopisma: | 19 |
| Wolumen/Tom: | 15 |
| Numer artykułu: | 6725 |
| Strony: | 1 - 22 |
| Impact Factor: | 3,4 |
| Web of Science® Times Cited: | 2 |
| Scopus® Cytowania: | 5 |
| Bazy: | Web of Science | Scopus |
| Efekt badań statutowych | NIE |
| Finansowanie: | The study was supported by statutory fund No.: FD-20/IL/4/034. |
| Materiał konferencyjny: | NIE |
| Publikacja OA: | TAK |
| Licencja: | |
| Sposób udostępnienia: | Witryna wydawcy |
| Wersja tekstu: | Ostateczna wersja opublikowana |
| Czas opublikowania: | W momencie opublikowania |
| Data opublikowania w OA: | 27 września 2022 |
| Abstrakty: | angielski |
| Due to the many economic consequences and technological problems caused by the corrosion process, its inhibition is one of the most important aspects of ongoing research. Computer methods, i.e., density functional theory (DFT) methods, are of great importance to the large-scale research being conducted which allows the evaluation of the corrosion inhibition performance without conducting time-consuming, long-term and expensive experimental measurements. In this study, new corrosion inhibitors were designed in three corrosion environments on the basis of their HOMO and LUMO orbital energies—the energy difference between them and their dipole moment. In addition, their interactions with the Fe and Cu surface were modelled on the basis of the number of electrons transferred during the formation of the protective adsorption layer (ΔN) and the initial energy between inhibitor molecule and protected metal surface (Δψ). The obtained results indicate that, among the aliphatic investigated Schiff bases, the N-methylpropan-1-imine (N-MP(1)I) molecule would theoretically have the highest corrosion inhibition efficiency mainly due to its high EHOMO value, relatively low ELUMO value, high chemical reactivity and high polarity. |
