Abstract
The computational based methods are an important tool to accurately analyze the anticorrosion efficiency of organic compounds and their derivatives. The density function theory, Monte Carlo, and molecular dynamics simulations are mainly used to estimate the theoretical properties of organic molecules. In the theoretical investigation, the chemical or physical interaction, adsorption, and electron donor–acceptor mechanism between inhibitor molecule and the metal surface are easily predicted. In this book chapter, the current development trends with regards to the nitrogen-containing heterocyclic compounds as green corrosion inhibitors were discussed and viewed with examples.
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