Review of computational methods used in the evaluation corrosion inhibition of metallic materials.

Autor:	Ikeuba, Alexander I., Ita, Benedict I., Okonkwo, Chinwe P., Ekuri, Philomena E., Edet, Henry O., Amajama, Joseph, Iwuji, Prince C.
Předmět:	DENSITY functional theory AB-initio calculations MOLECULAR dynamics COMPARATIVE studies EVALUATION methodology
Zdroj:	Discover Chemical Engineering; 10/15/2024, Vol. 4 Issue 1, p1-17, 17p
Abstrakt:	This review provides a survey of computational methods generally used in the evaluation of the corrosion inhibition evaluation of metallic materials in various environments. Herein a general overview of corrosion inhibition is given, thereafter, a discussion of the most widely used computational methods is given which include; molecular dynamics (MD) simulations, Monte Carlo (MC) simulations, density functional theory (DFT), Semi-empirical methods and first-principles calculations and Ab initio (Hartree Fock) calculations. A comparison of comparative analysis of experimental and computational approaches in corrosion inhibition studies was given after which the prospects of the use of computational methods in corrosion science were discussed. Overall, each of these methods has its strengths and limitations, but when used in combination, they are capable of providing a holistic understanding of corrosion inhibition mechanisms. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
Externí odkaz:	Zobrazit plný text záznamu Full text from SpringerLink