Computational Modelling and Simulations for Designing of Corrosion Inhibitors: Fundamentals and Realistic Applications

Computational Modelling and Simulations for Designing of Corrosion Inhibitors is a collection of major advancements in the field of computational modelling for the design and testing of corrosion inhibition effectiveness of organic corrosion inhibitors. It presents the latest developments in molecular modelling of organic compounds using computational software that has been emerged as a powerful approach for theoretical determination of corrosion inhibition potentials of organic compounds. The book handles common techniques involved in theoretical studies of corrosion inhibition potentials and mechanisms such as density functional theory (DFT), molecular dynamics (MD) and Monte Carlo (MC) simulations, artificial neural networks (ANNs) and quantitative structure-activity relationship (QSAR). The book labels chemical reactivity and corrosion inhibition activities of organic compounds using computational modelling as a time-saving and eco-friendly approach of screening organic compounds for corrosion inhibition potentials before their wet laboratory synthesis would be carried out.