DFT , Monte Carlo and Molecular Dynamics modeling of the Carvacrol, Camphor and Linalool /Al(111) Interaction

Q3 Biochemistry, Genetics and Molecular Biology

Turkish Computational and Theoretical Chemistry Pub Date : 2023-11-13 DOI:10.33435/tcandtc.1286725

Fathia Lai̇hemdi̇, A. Barhoumi̇, Brahim Li̇zoul, Kamilia Mouni̇ch, Tariq Benabbouha, Mohammed Chafi, A. Zeroual, El İdrissi Mohammed

{"title":"DFT , Monte Carlo and Molecular Dynamics modeling of the Carvacrol, Camphor and Linalool /Al(111) Interaction","authors":"Fathia Lai̇hemdi̇, A. Barhoumi̇, Brahim Li̇zoul, Kamilia Mouni̇ch, Tariq Benabbouha, Mohammed Chafi, A. Zeroual, El İdrissi Mohammed","doi":"10.33435/tcandtc.1286725","DOIUrl":null,"url":null,"abstract":"In this work, the interaction of three natural compounds: carvacrol (Inh-1), camphor (Inh-2), and linalool (Inh-3) on the Al(111) surface have been studied using DFT/B3LYP/6-31G(d,p), to understand adsorption behavior on the metal surface. The results obtained show a strong correlation between the inhibitory efficiency (IE%) of aluminum corrosion and the quantum chemical parameters of reactivity derived from DFT. In addition, the interactions between the three natural inhibitors and the aluminum surface were studied using Monte Carlo (MC) and molecular dynamics simulations, as a result, the three molecules have strong interactions with the metal surface and thus have excellent predictive power for inhibition against metal corrosion, the three corrosion inhibitors have higher inhibitory efficiency and can be used as inhibitors to minimize the corrosion rate of the metal, therefore, the efficiency of Inh-1 is more important than the efficiency of Inh-2 and Inh-3.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"74 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2023-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Turkish Computational and Theoretical Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.33435/tcandtc.1286725","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Biochemistry, Genetics and Molecular Biology","Score":null,"Total":0}

引用次数: 0

Abstract

In this work, the interaction of three natural compounds: carvacrol (Inh-1), camphor (Inh-2), and linalool (Inh-3) on the Al(111) surface have been studied using DFT/B3LYP/6-31G(d,p), to understand adsorption behavior on the metal surface. The results obtained show a strong correlation between the inhibitory efficiency (IE%) of aluminum corrosion and the quantum chemical parameters of reactivity derived from DFT. In addition, the interactions between the three natural inhibitors and the aluminum surface were studied using Monte Carlo (MC) and molecular dynamics simulations, as a result, the three molecules have strong interactions with the metal surface and thus have excellent predictive power for inhibition against metal corrosion, the three corrosion inhibitors have higher inhibitory efficiency and can be used as inhibitors to minimize the corrosion rate of the metal, therefore, the efficiency of Inh-1 is more important than the efficiency of Inh-2 and Inh-3.

查看原文本刊更多论文

香芹酚、樟脑和芳樟醇/Al(111)相互作用的 DFT、蒙特卡洛和分子动力学建模

本研究采用 DFT/B3LYP/6-31G(d,p) 方法研究了三种天然化合物：香芹酚（Inh-1）、樟脑（Inh-2）和芳樟醇（Inh-3）在铝（111）表面的相互作用，以了解它们在金属表面的吸附行为。研究结果表明，铝的腐蚀抑制效率（IE%）与 DFT 得出的反应性量子化学参数之间存在很强的相关性。此外，还利用蒙特卡洛（MC）和分子动力学模拟研究了三种天然抑制剂与铝表面的相互作用，结果表明，这三种分子与金属表面有很强的相互作用，因此对金属腐蚀的抑制作用有很好的预测能力，这三种腐蚀抑制剂具有较高的抑制效率，可作为抑制剂最大限度地降低金属的腐蚀速率，因此，Inh-1 的效率比 Inh-2 和 Inh-3 的效率更重要。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Turkish Computational and Theoretical Chemistry Biochemistry, Genetics and Molecular Biology-Biochemistry, Genetics and Molecular Biology (miscellaneous)

CiteScore

2.40

自引率

0.00%

发文量