Ambrish Singh

By Ambrish Singh, Kashif R. Ansari, Mumtaz A. Quraishi and Yuanhua Lin

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

By Ambrish Singh, Kashif R. Ansari, Dheeraj S. Chauhan, Mumtaz A. Quraishi, Savas Kaya, Hua Yu and Yuanhua Lin

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

By Ekemini Ituen, Lin Yuanhua, Ambrish Singh and Onyewuchi Akaranta

Interaction of surfaces of metals and alloys with electromagnetic radiation produces several interesting phenomena, including electronic transitions, molecular rotation and vibration within bonds, polarisation, or photochemical reactions. Spectroscopy is an essential tool that provides some structural information about these interactions. In corrosion, spectroscopic techniques are often employed for mechanistic determinations, especially in the presence of corrosion inhibitors. In this chapter, we have examined some spectroscopic methods that are useful for corrosion monitoring and corrosion inhibition. More emphasis is placed on sample preparation, output parameters, interpretation of results and possible deductions/predictions, which could be made from obtained results than on the underlying principles and mode of equipment operation. Attempts are also made to critically examine some literature, hence readers (early career researchers) and experts in the field will find this chapter very resourceful and a ready reference material.

Part of the book: Corrosion

By Ambrish Singh

Part of the book: Stainless Steels