Chapters authored
Investigation of Corrosion Inhibitors Adsorption on Metals Using Density Functional Theory and Molecular Dynamics Simulation
The use of computational chemistry as a tool in the design and development of organic corrosion inhibitors has been greatly enhanced by the development of density functional theory (DFT) and Molecular dynamic simulation (MD). Experimentally corrosion inhibitor development requires lots of money and time. Thus, in the era of hardware and software development, corrosion scientist can select a potential inhibitor on the basis of theoretical analysis of molecular properties of inhibitor molecules, which have reduced the cost. DFT and MD are capable to accurately predict the inhibition characteristics of inhibitor molecules using molecular/electronic properties and reactivity indices. The purpose of this book chapter is to summarize some important features related to DFT and MD, giving a brief background to the selected DFT/MD-based chemical reactivity concepts, calculations and their applications to organic corrosion inhibitor design. The impact of this book chapter is to illustrate the enormous power of DFT and MD.
Part of the book: Corrosion Inhibitors
Corrosion Mitigation by Planar Benzimidazole Derivatives
The corrosion has a considerable amount of impact on the economics of every nation, and ultimately it affects the GDP. In the present era, the challenge given by corrosion can be easily mitigated using organic compounds as corrosion inhibitor in different corrosive media. The important property of an inhibitor is the presence of the metal interacting with heteroatoms and a planar structure. In this regard, benzimidazoles (BI) with a fused bicyclic ring consisting of benzene and imidazole moiety in their structural framework making them a potential candidate for anti-corrosion work. In addition to this, bezimidazole derivatives are classified as green inhibitor due to different kinds of biological activities. Their higher potency to mitigate corrosion is because of the planar molecular structure, nitrogen atom and sp2 hybridized carbon, which provide them an ability to strongly interact with the metal. The focus of this book chapter is to investigate briefly the anti-corrosion ability of benzimidazole (BI) and their derivatives as a potential corrosion inhibitor for various industrially useful metals in different aggressive media.
Part of the book: Corrosion