预聚物在 1.0 M HCl 中对碳钢的缓蚀作用的开发和潜在性能：实验和计算研究的展望。
Development and potential performance of prepolymer in corrosion inhibition for carbon steel in 1.0 M HCl: Outlooks from experimental and computational investigations.
机构信息
Laboratory of of Agricultural Resources, Polymers and Process Engineering, Department of Chemistry, Faculty of Sciences, Ibn Tofail University, BP 242, 14000 Kenitra, Morocco; Team of Innovative Materials and Mechanical Manufacturing Process, ENSAM, Moulay Ismail University, BP 15290, Al Mansour, Meknes, Morocco.
Laboratory of Separation Processes, Department of Chemistry, Faculty of Sciences, Ibn Tofail University, BP 242, 14000 Kenitra, Morocco.
出版信息
J Colloid Interface Sci. 2020 Aug 15;574:43-60. doi: 10.1016/j.jcis.2020.04.022. Epub 2020 Apr 10.
Diglycidyl amino benzene (DGAB) epoxy prepolymer was investigated using Fourier transform infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopy. Then, we highlighted the usefulness of DGAB epoxy prepolymer to improve the resistance of carbon steel (CS) in hydrochloric acid (1.0 M HCl) using weight loss (WL), electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), scanning electron microscope (SEM), atomic force microscopy (AFM), density functional theory (DFT) and complexation calculations, molecular dynamics (MD) and meansquaredisplacement (MSD) simulations. Highest inhibitory efficiencies for the WL, EIS and PDP methods at 10 M of DGAB are 90.8, 96.3 and 95.9%, respectively. SEM and AFM micrographs demonstrated that the epoxy prepolymer could effectively block the acid attack by chemisorption on the surface of the carbon steel, the high correlation coefficient and low Standard Deviation (SD) and low Sum of Squares (SS) value gave the best fit for Langmuir isotherm. PDP data suggested that the epoxy prepolymer could provide excellent corrosion performance and showed a mixed-type inhibitor with predominant cathodic effectiveness. Investigate of the inhibitory layer and the potential mechanism was conceptually evaluated using DFT, MD simulations, radial distribution function (RDF) and mean square displacement (MSD).
使用傅里叶变换红外（FTIR）和核磁共振（NMR）光谱研究了二缩水甘油基氨基苯（DGAB）环氧树脂预聚物。然后，我们强调了 DGAB 环氧树脂预聚物在 1.0 M HCl 盐酸中提高碳钢（CS）耐腐蚀性的用途，使用失重（WL）、电化学阻抗谱（EIS）、动电位极化（PDP）、扫描电子显微镜（SEM）、原子力显微镜（AFM）、密度泛函理论（DFT）和络合计算、分子动力学（MD）和均方位移（MSD）模拟。在 10 M 的 DGAB 下，WL、EIS 和 PDP 方法的最高抑制效率分别为 90.8%、96.3%和 95.9%。SEM 和 AFM 微观形貌表明，环氧树脂预聚物可以通过化学吸附在碳钢表面有效地阻止酸的侵蚀，高相关系数和低标准偏差（SD）以及低平方和（SS）值给出了对 Langmuir 等温线的最佳拟合。PDP 数据表明，环氧树脂预聚物可以提供优异的腐蚀性能，表现出以阴极为主的混合抑制剂的效果。使用 DFT、MD 模拟、径向分布函数（RDF）和均方位移（MSD）对抑制层和潜在机制进行了概念评估。
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