Baza Publikacji Pracowników Politechniki Lubelskiej

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:	4
Scopus® Cytowania:	7
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.

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Computational Design of Anticorrosion Properties of Novel, Low-Molecular Weight Schiff Bases

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