为了研究缓蚀剂分子与金属表面的吸附作用,以2-巯基苯并噻唑、甲醛和苯胺为原料在微波辐照下合成了3-(苯胺基甲基)-苯并噻唑-2-硫酮(PAMMOA),利用失重法和动电位极化曲线对合成缓蚀剂的缓蚀性能进行了测试,并利用分子动力学模拟和量子化学计算方法对其在Fe表面的吸附作用进行了探讨.结果表明:该缓蚀剂能够有效抑制饱和CO2环境下、模拟腐蚀介质中N80钢的腐蚀,属于混合型缓蚀剂;其分子中最高占据轨道(HOMO)的电荷主要分布在巯基苯并噻唑环上,同时分子中的苯胺基上也有一定的电荷分布,而其最低空轨道(LUMO)的电荷主要分布在巯基苯并噻唑环上,当其分子与Fe金属表面发生吸附时,分子中的巯基苯并噻唑环和苯胺基在同一平面上,并平行吸附于Fe表面.
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