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首页> 外文会议>European corrosion congress >Electrochemical, quantum chemical, Monte Carlo simulations and QSAR studies on some hydantoin derivatives as corrosion inhibitors for mild steel in 1 M HCI solution
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Electrochemical, quantum chemical, Monte Carlo simulations and QSAR studies on some hydantoin derivatives as corrosion inhibitors for mild steel in 1 M HCI solution

机译：乙内酰脲衍生物作为缓蚀剂在1 M HCl溶液中的电化学，量子化学，蒙特卡洛模拟和QSAR研究

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摘要

The use of corrosion inhibitors as additives to corrosion driven solutions has become a well-known practice. Hydantoin derivatives possess features that portray them as potential corrosion inhibitors and the inhibitive effects of some of them have been reported [1,2,3]. They are also used in the pharmaceutics, pesticide and fungicide formulations [4]. In the present study, six hydantoin derivatives namely, 1-methylhydantoin 5,5-dimethylhydantoin, hydantoin-5-acetic acid, 1,3-dibromo-5,5-dimethylhydantoin, hydantoin, and 5-methyl-5-phenylhydantoin were investigated for their inhibitive effects on mild steel (MS) corrosion in 1 M HCI using electrochemical and surface morphology studies. Theoretical studies were carried out to corroborate experimental findings. The results showed that all the six compounds inhibit the corrosion of MS in the studied aggressive medium and behaved as mixed-type inhibitors. The inhibition efficiencies of the studied compounds were found to depend strongly on the molecular weight, frontier molecular orbital energy parameters and binding energy of the compounds.
机译：使用腐蚀抑制剂作为腐蚀驱动溶液的添加剂已成为众所周知的实践。杜娟素衍生物具有将它们描绘成潜在的腐蚀抑制剂的特征，并且已经报道了其中一些的抑制作用[1,2,3]。它们也用于药物，农药和杀菌剂配方[4]。在本研究中，研究了六种乙藻素衍生物，即1-甲基氢素5,5,5-二甲基羟基素，乙内酰脲-5-乙酸，1,3-二溴-5,5-二甲基氢丁素，乙酸盐和5-甲基-5-苯基硫磺酰胺用于使用电化学和表面形态学研究对1M HCI的温和钢（MS）腐蚀的抑制作用。进行了理论研究以证实实验结果。结果表明，所有六种化合物都抑制了研究的腐蚀性介质中MS的腐蚀，并表现为混合型抑制剂。发现所研究的化合物的抑制作用效果强烈地依赖于分子量，前沿分子轨道能量参数和化合物的结合能量。

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