3-(吗啉基甲基)-苯并噻唑-2-硫酮的合成与缓蚀性能
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摘要
目的研究3-(吗啉基甲基)-苯并噻唑-2-硫酮(MLMBT)的缓蚀性能。方法在微波辐照下用2-巯基苯并噻唑、甲醛和吗啡啉合成了MLMBT,采用失重法和动电位极化曲线测试了其缓蚀性能,利用分子动力学模拟方法探讨了其在Fe表面的吸附作用。结果该缓蚀剂能有效抑制N80钢CO2腐蚀,属于混合型缓蚀剂。在90℃和其加量为0.5 g/L时,能使腐蚀速率从0.3691 g/(m2·h)降低到0.1048 g/(m2·h)。其分子中最高占据轨道(HOMO)的电荷主要分布在分子中的N,S原子上,而其最低空轨道(LUMO)的电荷则主要分布在巯基苯并噻唑环上,当其在N80钢表面发生吸附时,分子中的巯基苯并噻唑环和吗啉基处于同一平面而同时平行吸附。结论分子动力学模拟结果从微观角度验证了MLMBT具有良好缓蚀性能,与失重法和电化学测试结果一致。
Objective To research corrosion performance of 3-(morpholinemethyl)-benzothiazole ketone-2-sulfur(MLMBT). Methods TMLMBT was synthesized under micro-wave irradiation with 2-mercaptobenzothiazole, formalin and morpholine under microwave irradiation. The inhibition performance of the compound was measured based on weight loss and polarization curve methods. The adsorption behavior of the compound on Fe surface was analyzed through molecular dynamics simulation. Results The inhibitor could efficiently inhibit corrosion of N80 steel in simulated corrosive medium of saturated CO_2 environment. It belonged to the mixed type. When the dosage was 0.5 g/L and at 90 ℃, the corrosion rate could be reduced from 0.3691 g/(m2·h) to 0.1048 g/(m2·h). The electric charge of the highest occupied molecular orbit(HOMO) of the inhibitor molecules was mainly distributed on N and S atoms, and that of the lowest unoccu-pied molecular orbit(LUMO) was mainly distributed on the mercaptobenzothiazole ring. While the inhibitor molecules were adsorbed on the surface of Fe, the mercaptobenzothiazole ring and morpholine group of the molecules were arranged in the same plane and adsorbed abreast to the Fe surface. Conclusion The results of molecular dynamics simulations verify the good corrosion inhibition performance of MLMBT inhibitors from the microscopic point of view, which is consistent with the results of weight loss and electrochemistry.
Objective To research corrosion performance of 3-(morpholinemethyl)-benzothiazole ketone-2-sulfur(MLMBT). Methods TMLMBT was synthesized under micro-wave irradiation with 2-mercaptobenzothiazole, formalin and morpholine under microwave irradiation. The inhibition performance of the compound was measured based on weight loss and polarization curve methods. The adsorption behavior of the compound on Fe surface was analyzed through molecular dynamics simulation. Results The inhibitor could efficiently inhibit corrosion of N80 steel in simulated corrosive medium of saturated CO_2 environment. It belonged to the mixed type. When the dosage was 0.5 g/L and at 90 ℃, the corrosion rate could be reduced from 0.3691 g/(m2·h) to 0.1048 g/(m2·h). The electric charge of the highest occupied molecular orbit(HOMO) of the inhibitor molecules was mainly distributed on N and S atoms, and that of the lowest unoccu-pied molecular orbit(LUMO) was mainly distributed on the mercaptobenzothiazole ring. While the inhibitor molecules were adsorbed on the surface of Fe, the mercaptobenzothiazole ring and morpholine group of the molecules were arranged in the same plane and adsorbed abreast to the Fe surface. Conclusion The results of molecular dynamics simulations verify the good corrosion inhibition performance of MLMBT inhibitors from the microscopic point of view, which is consistent with the results of weight loss and electrochemistry.
引文
[1]JIYAUL H,VANDANA S,CHANDRABHAN V,et al.Experimental and Quantum Chemical Analysis of 2-amino-3-((4-((S)-2-amino-2-carboxyethyl)-1H-imidazol-2-yl)thio)Propionic Acid as New and Green Corrosion Inhibitor for Mild Steel in 1 M Hydrochloric Acid Solution[J].Journal of Molecular Liquids,2017,225:848-855.
[2]DILARA O I,NIHAT K.Quantum Chemical Study on the Inhibition Efficiencies of Some Sym-triazines as Inhibitors for Mild Steel in Acidic Medium[J].Journal of the Taiwan Institute of Chemical Engineers,2015,50:306-313.
[3]郁金华,史瑞莲.咪唑啉缓蚀剂分子反应活性的量子化学研究[J].全面腐蚀控制,2014(7):52-57.
[4]LUKMAN O O,MWADHAM M K,ENO E E.Quinoxaline Derivatives as Corrosion Inhibitors for Mild Steel in Hydrochloric Acid Medium:Electrochemical and Quantum Chemical Studies[J].Physica E:Low-dimensional Systems and Nanostructures,2016,76:109-126.
[5]SAVA?K,LEI G,CEMAL K,et al.Quantum Chemical and Molecular Dynamic Simulation Studies for the Prediction of Inhibition Efficiencies of Some Piperidine Derivatives on the Corrosion of Iron[J].Journal of the Taiwan Institute of Chemical Engineers,2016,65:522-529.
[6]刘洁,刘峥,刘进,等.3,5-二溴水杨醛-2-噻吩甲酰肼席夫碱缓蚀剂在油田水中对碳钢的缓蚀性能及分子动力学模拟[J].中国腐蚀与防护学报,2014,34(2):101-111.
[7]张军,姜娟娟,任振甲,等.1-(2-羟乙基)-2-烷基咪唑啉缓蚀剂在铁表面吸附的分子动力学模拟[J].中国石油大学学报自然科学版,2010,34(5):159-163.
[8]周也.曼尼希碱型缓蚀剂的研究现状与展望[J].山东化工,2012,41(3):71-73.
[9]刘志辉,王霞,吴艺琛.曼尼希碱型酸化缓蚀剂研究进展[J].应用化工,2014,43(1):148-150.
[10]MATI K S.LOBANOVALAN R K.Quantum-Chemical Descriptors in QSAR/QSPR Studies[J].Chemical Reviews,1996,96(3):1027-1044.
[2]DILARA O I,NIHAT K.Quantum Chemical Study on the Inhibition Efficiencies of Some Sym-triazines as Inhibitors for Mild Steel in Acidic Medium[J].Journal of the Taiwan Institute of Chemical Engineers,2015,50:306-313.
[3]郁金华,史瑞莲.咪唑啉缓蚀剂分子反应活性的量子化学研究[J].全面腐蚀控制,2014(7):52-57.
[4]LUKMAN O O,MWADHAM M K,ENO E E.Quinoxaline Derivatives as Corrosion Inhibitors for Mild Steel in Hydrochloric Acid Medium:Electrochemical and Quantum Chemical Studies[J].Physica E:Low-dimensional Systems and Nanostructures,2016,76:109-126.
[5]SAVA?K,LEI G,CEMAL K,et al.Quantum Chemical and Molecular Dynamic Simulation Studies for the Prediction of Inhibition Efficiencies of Some Piperidine Derivatives on the Corrosion of Iron[J].Journal of the Taiwan Institute of Chemical Engineers,2016,65:522-529.
[6]刘洁,刘峥,刘进,等.3,5-二溴水杨醛-2-噻吩甲酰肼席夫碱缓蚀剂在油田水中对碳钢的缓蚀性能及分子动力学模拟[J].中国腐蚀与防护学报,2014,34(2):101-111.
[7]张军,姜娟娟,任振甲,等.1-(2-羟乙基)-2-烷基咪唑啉缓蚀剂在铁表面吸附的分子动力学模拟[J].中国石油大学学报自然科学版,2010,34(5):159-163.
[8]周也.曼尼希碱型缓蚀剂的研究现状与展望[J].山东化工,2012,41(3):71-73.
[9]刘志辉,王霞,吴艺琛.曼尼希碱型酸化缓蚀剂研究进展[J].应用化工,2014,43(1):148-150.
[10]MATI K S.LOBANOVALAN R K.Quantum-Chemical Descriptors in QSAR/QSPR Studies[J].Chemical Reviews,1996,96(3):1027-1044.