异恶唑衍生物缓蚀剂缓蚀性能的分子动力学模拟

采用分子动力学模拟方法研究盐酸环境下两种缓蚀剂(2-甲基-5-十二烷基异恶唑(A)和2-异丙基-5-十二烷基异恶唑(B))对低碳钢的缓蚀性能,并对其缓蚀机制进行分析。结果表明:在液相条件下,异恶唑缓蚀剂的极性头部优先吸附于金属表面,烷基碳链以一定角度指向溶剂,并且2-异丙基-5-十二烷基异恶唑的吸附强度大于2-甲基-5-十二烷基异恶唑;形成的致密缓蚀剂膜能有效阻碍腐蚀介质向金属表面扩散,达到减缓腐蚀的目的。

Molecular dyanmics simulation of corrosion inhibition performance of isoxazolidines derivatives inhibitors

The corrosion resisting properties of two corrosion inhibitors including 2-methyl-5-dodecylisoxazolidine(A) and 2-isopropyl-5-dodecylisoxazolidine(B) in HCl on mild steel were theoretically evaluated using molecular dynamics simulations,and the corrosion inhibition mechanism was analyzed.The results show that the polarity head group of isoxazolidine corrosion inhibitors priority adsorbs on the metal surface under the condition of liquid phase,while the alkyl chain stays in the water phase with distortion.And the adsorption intensity of inhibitor B is greater than that of inhibitor A.The inhibitor molecules could form a dense membrane,which could efficiently prevent the corrosive media from diffusing to the metal surface so as to slow down or even check the corrosion process.