Electrochemical studies, Monte Carlo simulation and DFT of a new composite - pentaglycidyl ether pentaphenoxy of phosphorus - crosslinked and hybrid in its coating behavior on E24 carbon steel in 3.5% NaCl

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2021-01-01 DOI:10.4152/pea.202101001

R. Hsissou, F. Benhiba, A. Zarrouk, H. Oudda, A. Elharfi

{"title":"Electrochemical studies, Monte Carlo simulation and DFT of a new composite - pentaglycidyl ether pentaphenoxy of phosphorus - crosslinked and hybrid in its coating behavior on E24 carbon steel in 3.5% NaCl","authors":"R. Hsissou, F. Benhiba, A. Zarrouk, H. Oudda, A. Elharfi","doi":"10.4152/pea.202101001","DOIUrl":null,"url":null,"abstract":"This work consists in applying and studying the new pentafunctional phosphoric polymeric architecture – pentaglycidyl ether pentaphenoxy phosphorus (PGEPPP) – on the behavior of its coating, in a marine environment. First, we applied the new macromolecular pentafunctional epoxide (PGEPPP) binder, crosslinked by methylene dianiline and formulated by a natural phosphate, to E24 carbon steel, in the presence of two formulations, F1 (PGEPPP/MDA) and F2 (PGEPPP/MDA/PN). Then, we have studied the behavior of the anticorrosive coating on the metal substrate, in 3.5% NaCl. Indeed, the gravimetric, stationary and transient electrochemical studies of the composite (PGEPPP/MDA/PN) are very interesting and reach maximum values which are equal to 94%, 95% and 91%, respectively. We then proceeded to the prediction of the quantum parameters of the new pentafunctional phosphorus epoxy resin; these parameters were calculated according to the method of the Theory of Functional Density (DFT), at the level of 6-311 G (d,p) basis sets. Finally, the results obtained by the Monte Carlo simulation are in very good agreement with the data of the DFT theory and with the experimental data.","PeriodicalId":1,"journal":{"name":"Accounts of Chemical Research","volume":null,"pages":null},"PeriodicalIF":16.4000,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"6","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Accounts of Chemical Research","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.4152/pea.202101001","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 6

Abstract

This work consists in applying and studying the new pentafunctional phosphoric polymeric architecture – pentaglycidyl ether pentaphenoxy phosphorus (PGEPPP) – on the behavior of its coating, in a marine environment. First, we applied the new macromolecular pentafunctional epoxide (PGEPPP) binder, crosslinked by methylene dianiline and formulated by a natural phosphate, to E24 carbon steel, in the presence of two formulations, F1 (PGEPPP/MDA) and F2 (PGEPPP/MDA/PN). Then, we have studied the behavior of the anticorrosive coating on the metal substrate, in 3.5% NaCl. Indeed, the gravimetric, stationary and transient electrochemical studies of the composite (PGEPPP/MDA/PN) are very interesting and reach maximum values which are equal to 94%, 95% and 91%, respectively. We then proceeded to the prediction of the quantum parameters of the new pentafunctional phosphorus epoxy resin; these parameters were calculated according to the method of the Theory of Functional Density (DFT), at the level of 6-311 G (d,p) basis sets. Finally, the results obtained by the Monte Carlo simulation are in very good agreement with the data of the DFT theory and with the experimental data.

查看原文本刊更多论文

新型复合材料-磷交联五甘油酯醚五苯氧基在3.5% NaCl环境下对E24碳钢涂层行为的电化学、Monte Carlo模拟和DFT研究

本文主要研究了新型五官能磷聚合物结构-五缩水甘油酯醚五苯氧磷(PGEPPP)在海洋环境中的涂层行为。首先，我们在F1 (PGEPPP/MDA)和F2 (PGEPPP/MDA/PN)两种配方存在的情况下，将由亚甲基二苯胺交联并由天然磷酸盐配制的新型大分子五功能环氧化物(PGEPPP)粘结剂应用于E24碳钢。然后，我们研究了在3.5% NaCl溶液中金属基体上的防腐涂层的行为。事实上，复合材料(PGEPPP/MDA/PN)的重量、静态和瞬态电化学研究非常有趣，分别达到94%、95%和91%的最大值。然后对新型五官能团环氧磷树脂的量子参数进行了预测;根据泛函密度理论(DFT)的方法，在6-311 G (d,p)基集的水平上计算这些参数。最后，蒙特卡罗模拟得到的结果与DFT理论数据和实验数据吻合得很好。

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

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.