摘要：

采用失重法和电化学方法研究了月桂基咪唑啉（IM-11）、1-氨乙基-2-月桂基咪唑啉（AIM-11）和1-羟乙基-2-月桂基咪唑啉（HIM-11）三种化合物在CO₂饱和的3%NaCl溶液中对Q235钢的缓蚀性能，探讨了其在Q235钢表面的吸附行为。结果显示，3种化合物均具有较好的抗

关键词: 缓蚀性能, 吸附等温式, 密度泛函理论, 分子动力学模拟

Abstract:

The corrosion inhibition and adsorption behavior of lauryl-imidazoline (IM-11), 1-aminoethyl-2-lauryl-imidazoline (AIM-11) and 1-hydroxyethyl-2-lauryl-imidazoline (HIM-11) were investigated as corrosion inhibitors for Q235 steel corrosion in 3% NaCl solution saturated with CO₂ by mass loss and electrochemical polarization curves.The results indicated that the three inhibitors all showed excellent corrosion inhibition performance in CO₂ corrosion environment.The inhibition efficiency order of the three inhibitors was HIM-11 > AIM-11 > IM-11.The adsorption was spontaneous and exothermic and followed Langmuir isotherm.It belonged to mix-type adsorption mainly dominated by chemisorption.The relationship between molecular structure and inhibition efficiency was investigated by density functional theory (DFT) of quantum chemical calculations, and the quantitative structure-activity relationship (QSAR) model was established.The adsorption behavior of inhibitor molecules on Fe(001) surface was simulated by the molecular dynamics method.The results showed that the ring imidazole and heteroatoms of the polar group on the hydrophilic chain preferentially adsorbed when the inhibitors reacted with metal surface, and the adsorption stability weakened gradually in the order of HIM-11, AIM-11, IM-11.The theoretical calculation accorded well with experimental results.

Key words: 缓蚀性能, 吸附等温式, 密度泛函理论, 分子动力学模拟