Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 260, Issue -, Pages 99-120Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molliq.2018.03.045
Keywords
Corrosion inhibition; Adsorption; Adsorption energy; Binding energy; Molecular dynamic simulations; Monte Carlo simulations
Funding
- North-West University, Mafikeng Campus, South Africa
Ask authors/readers for more resources
The study of adsorption mechanism of corrosion inhibitors at the metal and electrolyte interfaces is the most important aspect of metallic corrosion inhibition in aqueous media. Recently, computational modeling particularly DFT based quantum chemical calculation, molecular dynamics (MD) and Monte Carlo (MC) simulations have immerged as relatively new and greener pathways to study the adsorption behavior of aqueous phase corrosion inhibitors for the scientists working in the field of corrosion science and engineering. The greenness of these computational techniques is based on the fact that these do not require use or discharge of any environmentally malignant chemicals into the surrounding environment unlike to the experimental techniques. Moreover, MD and MC simulations provide useful information regarding orientation and adsorption behavior of corrosion inhibitor on the metal-electrolyte interfaces which in turn help in developing high performance corrosion inhibitors. An inhibitor molecule with flat orientation covers larger metallic surface area and acts as better corrosion inhibitor as compared to the inhibitor with vertical or non-planer orientation. Present review article features the collection of some major publications in which interactions of inhibitors with metal surfaces have been discussed using MD and MC simulations along with other commonly employed techniques. (C) 2018 Published by Elsevier B.V.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available