ABSTRACT
Corrosion is a huge concern for most industrialised countries. Natural gas as well as crude oil usually contain several highly contaminated products, which are naturally corrosive. A huge proportion of money is being spent by oil companies all over the world on tackling corrosion. Therefore, advanced composite materials have been designed as efficient anticorrosive materials to prevent or hinder the corrosion of metals and proved to emerge as a demanding need. Recently, carbon nanotubes (CNTs), graphene oxide (GO), and their derivatives are gaining specific attention in the use of carbon allotropes as corrosion inhibitors. The extensive utilisation of CNTs and its derivatives is due to their interesting properties such as excellent mechanical strength, high thermal and chemical resistance, high mechanical properties, extensive surface-to-volume ratio, and high dispersibility, including the tremendous ability to interact with the metallic surface. Along with various advantages of using carbon allotropes as anticorrosive materials, several specific challenges are also associated with CNT such as including uncontrolled dispersion in polymer matrixes. Theoretical calculations are very important for predicting the structure of CNTs. There are many different standard modelling approaches applied to carbon allotropes from ab initio, DFT, MD, to ab initio molecular dynamics (AIMD). Concerning CNTs, DFT calculation was found to be useful in predicting the structure. DFT calculation helps to understand the interactions present in polymer matrixes.
