In present study, a tetra-functionalized aromatic epoxy pre-polymer namely, 4,4′-oxybis(N,N-bis(oxiran-2-ylmethyl)aniline) (AA2) was synthesized and established as corrosion inhibitor for carbon steel corrosion in 1 M HCl medium. The prepolymer was characterized by proton nuclear magnetic resonance (¹H NMR) and Fourier-transform infrared spectroscopy (FT-IR) spectral techniques and its inhibition property was demonstrated using electrochemical open circuit potential (OCP), potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS), surface scanning electron microscopy (SEM) analysis coupled with energy dispersive spectroscopy (EDS) analysis and computational density functional theory (DFT) and molecular dynamic (MD) simulations methods. Electrochemical studies demonstrate that AA2 acts as sensibly good inhibitor for carbon steel in 1 M HCl medium and showed highest efficiency of as high as 91.3% at 10⁻³ M. The PDP results show that AA2 behaves as predominantly cathodic type of inhibitor. SEM analysis coupled with EDS showed that AA2 forms surface protective films and isolates the metal from aggressive solution. DFT studies suggest that both neutral as well as cationic forms of the AA2 strongly interact with metallic surface using two aromatic and four oxirane rings. Molecular dynamic simulations (MDS) study showed that AA2 adsorb strongly on metallic surface using their electron rich centers and acquires the parallel or flat orientation. Outcomes of the experimental (SEM-EDS, OCP, EIS and PDP) and computational (DFT and MDS) studies were in excellent concurrence.

在本研究中，合成了一种四官能化的芳族环氧预聚物4,4'-oxybis（N，N -bis（oxiran-2-ylmethyl）aniline）（AA2）并将其建立为碳钢腐蚀的缓蚀剂在1 M HCl介质中。预聚物的特征在于质子核磁共振（¹1 H NMR）和傅里叶变换红外光谱（FT-IR）光谱技术及其抑制特性通过电化学开路电势（OCP），电势极化（PDP）和电化学阻抗谱（EIS），表面扫描电子显微镜（SEM）证明）分析，能量色散光谱（EDS）分析，计算密度泛函理论（DFT）和分子动力学（MD）模拟方法。电化学研究表明，AA2在1 M HCl介质中可作为碳钢的良好抑制剂，在10 ^-3时显示出最高的效率，高达91.3％ M. PDP结果表明，AA2主要表现为阴极型抑制剂。SEM分析和EDS分析表明，AA2可以形成表面保护膜并将金属与侵蚀性溶液隔离。DFT研究表明，使用两个芳香族环和四个环氧乙烷环，AA2的中性和阳离子形式均可与金属表面强烈相互作用。分子动力学模拟（MDS）研究表明，AA2利用其富电子中心强烈吸附在金属表面上，并获得平行或平面取向。实验（SEM-EDS，OCP，EIS和PDP）和计算（DFT和MDS）研究的结果非常一致。