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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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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
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 ~(1) H 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.
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机译：通过在碱性介质中将胺与环氧氯丙烷缩合，合成了一种新的环氧单体，即四缩水甘油基1,2-氨基苯甲酰胺（ER）。通过FT-IR和〜（1）1 H NMR光谱对获得的环氧单体进行表征。使用高级流变仪测定该单体的流变性能。随后，研究了合成的ER单体作为碳钢在1 M HCl溶液中的腐蚀抑制剂。通过电化学，表面研究和使用DFT和分子动力学（MD）进行的理论计算研究，分析了ER的吸附特性。结果显示ER的粘度对温度和浓度高度依赖，并且，ER具有更好的抑制性能。观察到从计算（MD和DFT）获得的结果与实验方法之间的良好一致性。热力学参数以及动力学参数表明，ER分子在碳钢表面上的吸附服从Langmuir等温模型，并且金属-电解质界面的吸附涉及化学和物理吸附，但主要是化学吸附机理。
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