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 1.1 Q4 ELECTROCHEMISTRY

Portugaliae Electrochimica Acta Pub Date : 2020-01-01 DOI:10.4152/pea.202006377

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

{"title":"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","authors":"A. U. Bello, A. Uzairu, Gideon Adamu Shallangwa","doi":"10.4152/pea.202006377","DOIUrl":null,"url":null,"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.","PeriodicalId":20334,"journal":{"name":"Portugaliae Electrochimica Acta","volume":"38 1","pages":"377-386"},"PeriodicalIF":1.1000,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Evaluation of Anticorrosion Properties of 1, 2 ,4-triazole Derivatives on Steel in Acidic Media using Quantum Chemical Calculation and Molecular Dynamic Simulation Methods\",\"authors\":\"A. U. Bello, A. Uzairu, Gideon Adamu Shallangwa\",\"doi\":\"10.4152/pea.202006377\",\"DOIUrl\":null,\"url\":null,\"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.\",\"PeriodicalId\":20334,\"journal\":{\"name\":\"Portugaliae Electrochimica Acta\",\"volume\":\"38 1\",\"pages\":\"377-386\"},\"PeriodicalIF\":1.1000,\"publicationDate\":\"2020-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Portugaliae Electrochimica Acta\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.4152/pea.202006377\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"ELECTROCHEMISTRY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Portugaliae Electrochimica Acta","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.4152/pea.202006377","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"ELECTROCHEMISTRY","Score":null,"Total":0}

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。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

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.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Portugaliae Electrochimica Acta ELECTROCHEMISTRY-

CiteScore

2.30

自引率

16.70%

发文量

期刊介绍： Portugaliae Electrochimica Acta is a bi-monthly Journal published by the Portuguese Electrochemical Society since 1983. Portugaliae Electrochimica Acta publishes original papers, brief communications, reviews and letters concerned with every aspect of theory and practice of electrochemistry, as well as articles in which topics on history, science policy, education, etc. in the electrochemical field (teaching or research) may be discussed.