吗啉系缓蚀剂分子结构、缓蚀效果及分子动力学模拟

合成了3种吗啉衍生物缓蚀剂MLPP,MLMBT,MLMB，采用傅里叶变换红外光谱（FT-IR）和核磁共振波谱（NMR）表征其结构；采用全浸试验，在含有环烷酸、脂肪酸、芳香酸和混合酸模拟油中评价了3种自制缓蚀剂和1种商用缓蚀剂对碳钢腐蚀的抑制效果。结果表明，在190 ℃、缓蚀剂质量分数1%条件下，MLMBT和MLMB在含有各种石油酸的模拟油中对碳钢腐蚀的抑制性能优异，其中MLMBT能有效抑制脂肪酸对环烷酸腐蚀的增效作用。通过分子动力学模拟分析了3种自制缓蚀剂分子与铁的相互作用，并由分子动力学计算出缓蚀剂在铁表面的吸附能，发现4种缓蚀剂性能从低到高的顺序为：十二胺

MOLECULAR STRUCTURE,CORROSION INHIBITION AND MOLECULAR DYNAMICS SIMULATION OF MORPHOLINE CORROSION INHIBITORS

Three kinds of morpholine derivatives MLPP, MLMBT and MLMB were synthesized and characterized by FT-IR and 1H NMR. The corrosion inhibition effects of three synthesized inhibitors and one commercial inhibitor on carbon steel were evaluated in simulated oils with the same acid value containing naphthenic acid, fatty acid, aromatic acid and mixed acids. The results show that MLMBT and MLMB have excellent corrosion inhibition properties to 20 steel test pieces in all simulated oils with 1% corrosion inhibitor at 190 °C, and MLMBT can effectively inhibit the synergistic corrosive effect of fatty acid and naphthenic acid. Molecular dynamics simulations show that there are strong interactions between three inhibitor molecules and iron surface. The addition of thiadiazole and benzotriazole can strengthen the adsorption effect. The adsorption energies calculated by molecular dynamic simulation（MD) verify that the increasing order of corrosion inhibitors performance is dodecylamine, MLPP, MLMB and MLMBT.