Issue 36, 2021

Molecular modelling of compounds used for corrosion inhibition studies: a review

Abstract

Molecular modelling of organic compounds using computational software has emerged as a powerful approach for theoretical determination of the corrosion inhibition potential of organic compounds. Some of the common techniques involved in the theoretical studies of corrosion inhibition potential and mechanisms include density functional theory (DFT), molecular dynamics (MD) and Monte Carlo (MC) simulations, and artificial neural network (ANN) and quantitative structure–activity relationship (QSAR) modeling. Using computational modelling, the chemical reactivity and corrosion inhibition activities of organic compounds can be explained. The modelling can be regarded as a time-saving and eco-friendly approach for screening organic compounds for corrosion inhibition potential before their wet laboratory synthesis would be carried out. Another advantage of computational modelling is that molecular sites responsible for interactions with metallic surfaces (active sites or adsorption sites) and the orientation of organic compounds can be easily predicted. Using different theoretical descriptors/parameters, the inhibition effectiveness and nature of the metal–inhibitor interactions can also be predicted. The present review article is a collection of major advancements in the field of computational modelling for the design and testing of the corrosion inhibition effectiveness of organic corrosion inhibitors.

Graphical abstract: Molecular modelling of compounds used for corrosion inhibition studies: a review

Article information

Article type
Perspective
Submitted
18 Jan 2021
Accepted
27 May 2021
First published
27 May 2021

Phys. Chem. Chem. Phys., 2021,23, 19987-20027

Molecular modelling of compounds used for corrosion inhibition studies: a review

E. E. Ebenso, C. Verma, L. O. Olasunkanmi, E. D. Akpan, D. K. Verma, H. Lgaz, L. Guo, S. Kaya and M. A. Quraishi, Phys. Chem. Chem. Phys., 2021, 23, 19987 DOI: 10.1039/D1CP00244A

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