Rheological, electrochemical, surface, DFT and molecular dynamics simulation studies on the anticorrosive properties of new epoxy monomer compound for steel in 1 M HCl solution

Dagdag Omar; El Harfi Ahmed; Cherkaoui Omar; Safi Zaki; Wazzan Nuha; Guo Lei; Akpan E. D.; Verma Chandrabhan; Ebenso E. E.; Jalgham Ramzi T. T.

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Rheological, electrochemical, surface, DFT and molecular dynamics simulation studies on the anticorrosive properties of new epoxy monomer compound for steel in 1 M HCl solution

机译：1M HCl溶液中钢新环氧单体化合物防腐特性的流变，电化学，表面，DFT和分子动力学模拟研究

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A new epoxy monomer, namely, tetraglycidyl-1,2-aminobenzamide (ER), was synthesized by condensation of the amines with epichlorohydrin in a basic medium. The obtained epoxy monomer was characterized by FT-IR and H-1 NMR spectroscopy. Rheological properties of this monomer were determined using an advanced rheometer. Subsequently, the synthesized ER monomer was investigated as corrosion inhibitor for carbon steel in 1 M HCl solution. The adsorption properties of ER were analyzed by electrochemical, surface investigation and theoretical computational studies using DFT and molecular dynamics (MD). Results showed a high dependence of the viscosity of ER on temperature and concentration, and also, that ER has better inhibition performance. A good agreement between the results derived from computational (MD and DFT) and experimental methods was observed. The thermodynamic parameters, along with the kinetic parameters, showed that the adsorption of ER molecules onto carbon steel surface obeyed the Langmuir isotherm model, and the adsorption at metal-electrolyte interfaces involved both chemical and physical adsorption, but predominantly chemisorption mechanism.

机译：通过在碱性培养基中与表氯醇缩合，通过在碱性培养基中缩合来合成一种新的环氧单体，即四丙啶基-1,2-氨基苯甲酰胺（ER）。所得环氧单体的特征在于FT-IR和H-1 NMR光谱。使用先进的流变仪测定该单体的流变性质。随后，在1M HCl溶液中研究了合成的ER单体作为碳钢的腐蚀抑制剂。通过使用DFT和分子动力学（MD）的电化学，表面调查和理论计算研究分析了ER的吸附性能。结果表明，ER粘度对温度和浓度的高度依赖性，以及ER具有更好的抑制性能。观察到源自计算（MD和DFT）和实验方法的结果之间的良好一致性。热力学参数以及动力学参数表明，将ER分子吸附到碳钢表面上的术语术语，并且金属电解质接口的吸附涉及化学和物理吸附，但主要是化学吸附机制。

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《RSC Advances》 |2019年第8期|共9页
作者
Dagdag Omar; El Harfi Ahmed; Cherkaoui Omar; Safi Zaki; Wazzan Nuha; Guo Lei; Akpan E. D.; Verma Chandrabhan; Ebenso E. E.; Jalgham Ramzi T. T.;
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作者单位

Ibn Tofail Univ LAPPE Dept Chem Fac Sci BP 133 Kenitra 14000 Morocco;

Ibn Tofail Univ LAPPE Dept Chem Fac Sci BP 133 Kenitra 14000 Morocco;

Higher Sch Text &

Clothing Ind Lab REMTEX BP 7731 Casablanca Morocco;

AlAzhar Univ Gaza Dept Chem Fac Sci POB 1277 Gaza Palestine;

King Abdulaziz Univ Dept Chem Fac Sci POB 42805 Jeddah 21589 Saudi Arabia;

Tongren Univ Sch Mat &

Chem Engn Tongren 554300 Peoples R China;

North West Univ Dept Chem Fac Nat &

Agr Sci Sch Chem &

Phys Sci Private Bag X2046 ZA-2735 Mmabatho South Africa;

North West Univ Dept Chem Fac Nat &

Agr Sci Sch Chem &

Phys Sci Private Bag X2046 ZA-2735 Mmabatho South Africa;

North West Univ Dept Chem Fac Nat &

Agr Sci Sch Chem &

Phys Sci Private Bag X2046 ZA-2735 Mmabatho South Africa;

Bani Walid Univ Fac Engn Dept Oil &

Gas Bani Walid Libya;

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1. Rheological, electrochemical, surface, DFT and molecular dynamics simulation studies on the anticorrosive properties of new epoxy monomer compound for steel in 1 M HCl solution [J] . Dagdag Omar, El Harfi Ahmed, Cherkaoui Omar, RSC Advances . 2019,第8期

机译：1M HCl溶液中钢新环氧单体化合物防腐特性的流变，电化学，表面，DFT和分子动力学模拟研究
2. Anticorrosive property of hexafunctional epoxy polymer HGTMDAE for E24 carbon steel corrosion in 1.0 M HCl: gravimetric, electrochemical, surface morphology and molecular dynamic simulations [J] . Hsissou Rachid, Benzidia Bouchra, Rehioui Malak, Polymer bulletin . 2020,第7期

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4. Studying the anticorrosive properties of the synthesized Zn nanoparticles capped by cationic surfactant as modifiers for epoxy paint of carbon steel in 3.5 NaCl solution [C] . Mohamed HEGAZY European corrosion congress . 2016

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Rheological, electrochemical, surface, DFT and molecular dynamics simulation studies on the anticorrosive properties of new epoxy monomer compound for steel in 1 M HCl solution

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