This is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period, giving a view of the dynamic evolution of the system.
Published in Chapter:
Correlation Between Halogens Atoms Elements, Their Positions on the Main Chain of Organic Compounds, and Corrosion Inhibition Performance
Khaoula Alaoui (Ibn Tofail University, Morocco),
Savas Kaya (Cumhuriyet University, Turkey),
Rajae Salim (University Sidi Mohamed Ben Abdellah, Morocco),
Adil Kamal (Ibn Tofail University, Morocco),
Amine Moussaoui (Ibn Tofail University, Morocco),
Amar Habsaoui (Ibn Tofail University, Morocco),
Mohamed Ebn Touhami (Ibn Tofail University, Morocco), and
Younes El Kacimi (Ibn Tofail University, Morocco)
Copyright: © 2023
|Pages: 20
DOI: 10.4018/978-1-6684-7689-5.ch004
Abstract
In this book chapter, the authors focus on the comparative study of some benzimidazole-substituted compounds used as corrosion inhibitors for mild steel in molar Hydrochloric acid solution. It has been determined that the quinazolinone studied compounds exhibit a very good performance as corrosion inhibitors for mild steel in molar Hydrochloric acid solution, as the halogen-substituted compounds show better inhibitive performance than the non-halogen-substituted one. Correspondence between inhibition property, molecular structure, and halogen substitution of benzimidazole-substituted compounds is investigated, using chemical, electrochemical, and theoretical methods. Halogen substitution effect on the inhibition performance has also been explored by quantum chemical computations and obvious correlations were observed. The binding energies of tested compounds on Fe(110) surfaces were calculated using Monte Carlo simulation. Bromide-substituted compound shows better inhibitive performance than the chloride-substituted one.