摘要
以丁二酸与二乙烯三胺为原料合成了双咪唑啉(BIM),再与氯化苄季铵化后得到双咪唑啉季铵盐(BIMI)。采用静态失重法和电化学方法评价了BIMI缓蚀剂在质量分数为15%的HCl溶液中对N80碳钢的缓蚀性能,探讨了其在N80碳钢表面的吸附行为,并与合成的咪唑啉季铵盐(SIMI)缓蚀剂作比较。应用Gaussian 03W程序,密度泛函理论(DFT)的B3LYP/6-311G*方法对两种咪唑啉进行了结构优化,分别得到了两者的稳定构型及相关量化参数,同时对两种分子在Fe(001)晶面的吸附进行了分子动力学模拟。结果表明:双咪唑啉缓蚀剂的缓蚀效果要明显优于单咪唑啉缓蚀剂的,当其浓度为3.0mmol/L时,缓蚀率达到93.30%,而同样条件下,单咪唑啉缓蚀剂的缓蚀率仅为76.93%。两种缓蚀剂在金属表面的吸附服从Langmuir吸附等温式,属于以化学吸附为主的混合吸附。量子化学计算及分子动力学模拟,从分子水平解释了两种缓蚀剂的缓蚀性能差异,其结果与试验结果一致。
Bis-imidazoline(BIM)was synthesized with butanedioic acid and diethylenetriamine as raw materials.And bis-imidazoline quaternary ammonium salt(BIMI),a novel corrosion inhibitor,was obtained through the reaction of BIM with benzyl chloride.The corrosion inhibition of BIMI inhibitor to N80steel in 15%(mass)HCl solution was investigated via static weight loss method and electrochemical method,respectively.And the adsorption behavior of BIMI on N80steel surface was also studied.Synthesized single-imidazoline quaternary ammonium salt(SIMI)was also studied as a corrosion inhibitor in comparison of BIMI.Gaussian 03W program and density functional theory(DFT)B3LYP/6-311G* method were used to optimize the structure of two kinds of imidazoline,and the stable configuration and related quantum-chemical parameters were obtained respectively.And molecular dynamics(MD)simulation of the adsorption of two molecules on Fe(001)plane was also carried out.The results show that the inhibition efficiency of BIMI inhibitor was significantly better than that of SIMI.The inhibition efficiency of BIMI reached 93.30% when the concentration of inhibitor was 3.0mmol/L,while that of SIMI was only 76.93% under the same condition.The adsorption of two inhibitors on the metal surface obeyed the Langmuir adsorption isotherm and was a mixed adsorption based on chemical adsorption.The differences between these two corrosion inhibitors were well explained from molecular level by quantum-chemistry calculation and MD simulation,which had corresponding results with testing.
作者
温福山
杜永霞
张涵
楚雨格
李白
WEN Fushan;DU Yongxia;ZHANG Han;CHU Yuge;LI Bai(Department of Materials Physics&Chemistry,College of Science,China University of Petroleum,Qingdao 266580,China;Key Laboratory for New Energy of Physics and Materials Science of the Education Department of Shandong Province,Qingdao 266580,China)
出处
《腐蚀与防护》
CAS
北大核心
2019年第2期92-100,109,共10页
Corrosion & Protection
关键词
缓蚀剂
双咪唑啉
合成
缓蚀性能
理论计算
corrosion inhibitor
bis-imidazoline
synthesis
corrosion inhibition
theoretical calculation
作者简介
通信作者:温福山(1974-),副教授,博士,从事材料化学,油田化学及金属腐蚀研究,18953295534,fushanwen@upc.edu.cn.
