| 3-(苯胺基甲基)-苯并噻唑-2-硫酮的缓蚀性能及吸附作用 |
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| 引用本文： | 张军平,张秋禹,范晓东,颜红侠.3-(苯胺基甲基)-苯并噻唑-2-硫酮的缓蚀性能及吸附作用[J].材料保护,2010,43(6). |
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| 作者姓名： | 张军平 张秋禹 范晓东 颜红侠 |
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| 作者单位： | 西北工业大学理学院应用化学系,陕西,西安,710072;西北工业大学理学院应用化学系,陕西,西安,710072;西北工业大学理学院应用化学系,陕西,西安,710072;西北工业大学理学院应用化学系,陕西,西安,710072 |
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| 摘 要： | 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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| 关 键 词： | 缓蚀剂 吸附 PAMMOA 2-巯基苯并噻唑 分子动力学模拟 量子化学 |
Inhibition Performance and Adsorption of 3-(Anilino-Methyl)-Benzothiazole-2-Thione |
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| ZHANG Jun-ping,ZHANG Qiu-yu,FAN Xiao-dong,YAN Hong-xia.Inhibition Performance and Adsorption of 3-(Anilino-Methyl)-Benzothiazole-2-Thione[J].Journal of Materials Protection,2010,43(6). |
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| Authors: | ZHANG Jun-ping ZHANG Qiu-yu FAN Xiao-dong YAN Hong-xia |
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| Affiliation: | ZHANG Jun-ping,ZHANG Qiu-yu,FAN Xiao-dong,YAN Hong-xia( Department of Applied Chemistry,School of Science,Northwestern Polytechnical University,Xi'an 710072,China) |
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| Abstract: | 3-( anilino-methyl)-benzothiazole-2-thione (PAMMOA) was synthesized under microwave irradiation by using 2-mercaptobenzothiazole,formalin and phenylamine as the starting materials.The inhibition ability of the synthesized compound was measured based on weight loss tests and polarization curve measurements.The ad-sorption behavior of the synthesized compound on Fe surface was analyzed based on molecular dynamics simulation and quantum chemistry computing.Results show that the synthesized inhibitor which belo... |
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| Keywords: | inhibitor adsorption PAMMOA 2-mercapto-benzothiazole molecular dynamics simulation quantum chemis-try |
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