Evaluation of Anticorrosion Properties of 1, 2 ,4-triazole Derivatives on Steel in Acidic Media using Quantum Chemical Calculation and Molecular Dynamic Simulation Methods
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引用次数: 0
Abstract
Molecular modelling approach has been used for the pr diction of anticorrosion properties of 1, 2, 4-triazole derivatives on steel in acidic medium by the quantum chemical calculation and molecular dynamics (MD) si mulation methods. Quantum chemical parameters such as the highest occupied mo lecular orbital (E-HOMO), the energy of the lowest unoccupied molecular orbital ( E-LUMO), energy band gap ( ΔE), dipole moment, global electronic chemical potential (μ), chemical softness ( σ), chemical hardness ( η) and electrophilicity ( ) have been calculated and discussed. The reactive sites of the inhibitor molecules were found to be o n the nitrogen-atom of the Triazolic ring and on the π-electron centers. Furthermore, molecular dynamics s mulation was applied to search for the best inhibitor adsorption c figuration over Fe (110) surface. The best adsorption energy was found to be -430.27 kcal/mol (inhibitor 3). The adsorptions occurred via chemisorption.
期刊介绍：
Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance.
Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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