基于分子动力学模拟的绿色缓蚀剂研发分析

Research and Development of Green Corrosion Inhibitors Based on Molecular Dynamics Simulation

绿色缓蚀剂的研发是大势所趋。采用分子动力学模拟方法,对植物有效活性成分的缓蚀潜力进行分析,深入研究缓蚀剂分子在金属表面的吸附过程。共模拟了21种有效活性成分的腐蚀抑制过程,计算得到缓蚀剂分子在金属表面的吸附能,并以此作为缓蚀剂作用效果的判断依据。结果表明,刺天茄果实、柚皮、墨旱莲、竹叶、橘皮和橄榄叶等具有良好的缓蚀潜力,植物分子倾向以平行的方式吸附于铁表面,阻碍金属与腐蚀溶液的接触,起到减缓或抑制腐蚀的作用。经电化学实验验证,分子动力学模拟结果可信。分析得到的缓蚀潜力较大的6种植物提取物对20号钢均有一定的缓蚀效果,其中电化学实验测得竹叶的缓蚀效率最高,为93.06%。从微观入手进行植物原料筛选,有效规避了常规实验筛选的偶然性与盲目性,可有效分析其缓蚀机理,提高实验效率,减轻实验负担。

The research and development of green corrosion inhibitors is the general trend.The corrosion inhibition potential of plant active ingredients is analyzed by molecular dynamics simulation,and the adsorption process of corrosion inhibitor molecules on the metal surface is studied.The corrosion inhibition process of 21 effective active ingredients is simulated,and the adsorption energy of the inhibitor molecules on the metal surface is calculated,which is used as the basis for judging the effect of the corrosion inhibitor.The results show that Solanum spicata fruit,pomelo peel,Eclipta prostrata,bamboo leaves,orange peel,and olive leaves have good corrosion inhibition potential.Plant molecules tend to be adsorbed on the iron surface in a parallel manner,hindering the contact between metal and corrosive solution,and playing a role in slowing down or inhibiting corrosion.Electrochemical experiments verified the reliability of molecular dynamics simulation results.Six plant extracts with greater corrosion inhibition potential obtained by analysis have a certain corrosion inhibition effect on No.20 steel.Among them,the corrosion inhibition efficiency of bamboo leaves measured by electrochemical experiments is the highest,which is 93.06%.Plant raw materials screening from a microscopic perspective effectively avoids the contingency and blindness of conventional experimental screening,can effectively analyze its corrosion inhibition mechanism,improve experimental efficiency,and reduce experimental burden.