利用量子化学计算和分子动力学模拟方法评价1,2,4 -三唑衍生物在酸性介质中对钢的防腐性能

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2020-01-01 DOI:10.4152/pea.202006377

A. U. Bello, A. Uzairu, Gideon Adamu Shallangwa

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引用次数: 0

摘要

采用分子模拟方法，采用量子化学计算和分子动力学(MD) si模拟方法，对1,2,4 -三唑衍生物在酸性介质中对钢的防腐性能进行了预测。计算并讨论了最高已占据mo分子轨道(E-HOMO)、最低未占据分子轨道(E-LUMO)、能带隙(ΔE)、偶极矩、总电子化学势(μ)、化学柔软度(σ)、化学硬度(η)和亲电性()等量子化学参数。抑制剂分子的活性位点在三唑环的氮原子上和π电子中心上。此外，应用分子动力学模拟方法寻找了抑制剂在Fe(110)表面的最佳吸附构型。最佳吸附能为-430.27 kcal/mol(抑制剂3)，通过化学吸附进行吸附。

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Evaluation of Anticorrosion Properties of 1, 2 ,4-triazole Derivatives on Steel in Acidic Media using Quantum Chemical Calculation and Molecular Dynamic Simulation Methods

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.

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

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.