6种燕尾形苝二酰亚胺类双子表面活性剂对碱性锌电极缓蚀机理理论研究

为了研究燕尾型苝二酰亚胺类双子表面活性剂对碱性锌电极缓蚀机理，利用密度泛函理论（DFT）和分子动力学模拟（MD）方法，探讨了两类共6种燕尾型苝二酰亚胺类双子表面活性剂的吸附行为。DFT计算结果表明，前线分子轨道分布主要位于分子核心的苝二酰亚胺骨架上，且苝二酰亚胺骨架上的N原子为分子的反应活性中心。分子动力学模拟表明，6种燕尾型苝二酰亚胺类双子表面活性剂均能与水溶液中的金属锌表面发生相互作用，N₂、P₂在两类双子表面活性剂中均表现出有较高的吸附能和较大的扩散系数，吸附能分别为-11315.868 kcal/mol、-10785.698 kcal/mol，扩散系数分别为2.5、1.32；研究结果同时表明，N₂和P₂形成的双子表面活剂膜层对腐蚀粒子OH^-的阻止效果较好，能够在金属锌表面起到很好的缓蚀效果。

Theoretical study on corrosion inhibition mechanism of six swallowtail perylene diimide gemini surfactants on alkaline zinc electrode

To study the corrosion inhibition mechanism and adsorption behavior of perylene diimide gemini surfactants on alkaline zinc electrode, six swallowtail types were studied by density functional theory and molecular dynamics simulation. According to the calculations result of density functional theory, the frontier molecular orbital distribution is mainly located in the perylene diimide skeleton at the core of the molecule, and N atom in the perylene diimide skeleton is the reactive center of the molecule. It is shown in molecular dynamics simulations that six swallowtail perylene diimide surfactants can be interacted with the metal zinc surface in aqueous solution. N₂ and P₂ have a higher adsorption energy of -11315.868, -10785.698 kcal/mol and a higher diffusion coefficients in all gemini surfactants of 2.5, 1.32 respectively. The results show that gemini surface active agent layer formed by N₂ and P₂ can effectively prevent the corrosion particles of OH^-. Besides, it can also play a role of excellent corrosion inhibition effect on the zinc metal surface.