Computational simulations of the molecular structure and corrosion properties of amidoethyl, aminoethyl and hydroxyethyl imidazolines inhibitors
Computational simulations of the molecular structure and corrosion properties of amidoethyl, aminoethyl and hydroxyethyl imidazolines inhibitors
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DOI：
10.1016/j.corsci.2006.05.036
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发表时间：
2006-12
影响因子：
8.3
通讯作者：
L. Rodríguez-Valdez;W. Villamisar;M. Casales;J. González-Rodríguez;A. Martínez-Villafañe;Luis Arboledas Martínez;D. Glossman‐Mitnik
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文献类型：
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作者：
L. Rodríguez-Valdez;W. Villamisar;M. Casales;J. González-Rodríguez;A. Martínez-Villafañe;Luis Arboledas Martínez;D. Glossman‐Mitnik
为了验证羟乙基咪唑啉、氨乙基咪唑啉和酰胺乙基咪唑啉的缓蚀效果，用线性极化电阻和极化曲线评价了它们在50℃饱和CO2的脱氧3%氯化钠+柴油+缓蚀剂中的缓蚀效果，其中最有效的缓蚀剂是氨基乙基咪唑啉，缓蚀率为97.88%，最差的缓蚀剂是羟乙基咪唑啉，缓蚀率为88.8%。用密度泛函理论(DFT)对这些咪唑啉类化合物的缓蚀效率进行了理论研究。计算得到了它们的分子结构和与缓蚀剂的缓蚀效率相关的性质的信息。所得关联式和理论结论与实验结果吻合较好。
To proof the corrosion efficiency of hydroxyethyl, aminoethyl and amidoethyl imidazolines, they were evaluated by linear polarization resistance and polarization curves in deaerated 3% NaCl+Diesel+inhibitors saturated with CO2at 50°C. The most efficient inhibitor was the amido ethyl imidazoline, with an efficiency of 97.88% whereas the least efficient was the hydroxyethyl imidazoline, with an efficiency of 88.8%. A theoretical study of the corrosion inhibition efficiency of these imidazoline derivatives, was carried out using density functional theory (DFT). The computational calculations were used to obtain information about their molecular structure and those properties related with the inhibition efficiency of these inhibitors. The obtained correlations and theoretical conclusions agree well with the experimental results.