用分子动力学模拟苯并咪唑类化合物在铁表面的吸附
Molecular Dynamics Study of the Adsorption of Benzimidazole and its Derivatives on Fe surface
摘 要
利用分子动力学(MD)方法分别研究了5种苯并咪唑类化合物∶苯并咪唑(BIM), 2-丙基苯并咪唑(2-PBIM), 2-戊基苯并咪唑(2-ABIM), 2-己基苯并咪唑(2-HBIM)以及2-对氯苄基苯并咪唑(2-Cl-BBIM)在铁表面的吸附行为。同时利用腐蚀失重法、极化曲线等方法测试缓蚀效率。结果表明, 计算得出的5种缓蚀剂吸附能大小排序为: BIM<2-PBIM<2-ABIM<2-HBIM<2-Cl-BBIM, 与失重法得出的缓蚀效率排序一致。径向分布函数分析表明, 5种缓蚀剂都能与铁表面形成化学吸附。
苯并咪唑
铁
表面吸附
缓蚀机理
吸附能
径向分布函数
molecular dynamics
benzimidazole
Fe
surface adsorption
inhibition mechanism
adsorption energy
radial distribution function
Abstract
The adsorption behavior of five corrosion inhibitors including benzimidazole, 2-propyl benzimidazole, 2-amyl benzimidazole, 2-hexyl benzimidazole and 2-chloro-benzyl benzimidazole on Fe surface was studied by using molecular dynamics(MD) method. The inhibition efficiency of the five corrosion inhibitors was measured by weight loss method and polarization curve testing. The results show that the order of the adsorption energy of five corrosion inhibitors calculated by the molecular dynamics method is benzimidazole<2-propyl benzimidazole<2-amyl benzimidazole<2-hexyl benzimidazole<2-chloro-benzyl benzimidazole, which is in good accordance with the inhibition efficiency obtained by weight loss method. Radial distribution function of the five adsorbing systems was analyzed and it is found that the five corrosion inhibitors can all establish chemical adsorption with Fe surface.
中图分类号 O647.3 TG174.42
所属栏目 试验研究
基金项目 国家科技重大专项(No.2011ZX05056-01)
收稿日期 2011/6/8
修改稿日期
网络出版日期
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备注许立宁, 讲师, 博士,
引用该论文: XU Li-ning,WANG Xing,CHANG Wei,LU Min-xu. Molecular Dynamics Study of the Adsorption of Benzimidazole and its Derivatives on Fe surface[J]. Corrosion & Protection, 2012, 33(4): 284
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参考文献
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【4】Zhao W, Xia M Z, Lei W, et al. Quantum chemistry studies of organophosphorus corrosion Inhibitors[J]. Chin Soc Corros Prot, 2002, 22(4):217220.
【5】Arshadi M R, Lashgari M, Parsafar G A. Cluster approach to corrosion inhibition problems:interaction studies[J]. Mater Chem Phys, 2004, 86:311-314.
【6】Bartley J, Huynh N, Bottle S E, et al. Computer simulation of the corrosion inhibition of copper in acidic solution by alkyl esters of 5-carboxybenzotriazole[J]. Corros Sci, 2003, 45:81-96.
【7】Zhang S G, Lei W, Xia M Z, et al. QSAR study on N-containing corrosion inhibitors:Quantum chemical approach assisted by topological index[J]. J Mol Struct(Theochem), 2005, 732:173-182.
【8】Popova A, Christov M, Raicheva S. Adsorption and inhibitive properties of benzimidazole derivatives in acid mild steel corrosion[J]. Corros Sci, 2004, 46:1333-1350.
【9】Jian F, Jie L. Quantum chemistry study on the relationship between molecular structure and corrosion inhibition efficiency of amides[J]. J Mol Struct(Theochem), 2002, 593:179-185.
【10】Khaled K F. The inhibition of benzimidazole derivatives on corrosion of iron in 1 M HCl solutions[J]. Electrochim Acta, 2003, 48:2493-2503.
【11】Kornherr A, Hansal S. Molecular dynamics simulations of adsorption of industrial relevant silane molecules at zinc oxide surface[J]. J Chem Phys, 2003, 119(18): 9719-9728.
【12】Xia S W, Qiu M, Yu L M, et al. Molecular dynamics and density functional theory study on relationship between structure of imidazoline derivatives and inhibition performance[J]. Corros Sci, 2008, 50:2021-2029.
【13】Tang Y M, Yang X Y, Yang W Z, et al. Experimental and molecular dynamics studies on corrosion inhibition of mild steel by 2-amino-5-phenyl-1, 3, 4-thiadiazole[J]. Corros Sci, 2010, 52:242-249.
【14】Lashgari M, Arshadi M R. DFT studies of pyridine corrosion inhibitors in electrical double layer:solvent, substrate, and electric field effects[J]. Chem Phys, 2004, 299:131-137.
【15】Olgun U, Kalyon D M. Use of molecular dynamics to investigate polymer melt-metal wall interactions[J]. Polymer, 2005, 46:9423-9433.
【16】Lei W, Zhang S G, Xia M Z, et al. Synthesis and molecular dynamics simulation of anti-scaling mechanism for polyether polyamino methylene phosphonates[J]. Acta Chim Sinica, 2006, 64(12):1291-1298.
【17】Shi W Y, Wang F Y, Xia M Z, et al. Molecular dynamics simulation of interaction between carboxylate copolymer and calcite crystal[J]. Acta Chim Sinica, 2006, 64(17):1817-1823.
【18】Materials Studio 4.3[M]. San Diego:Discover/Accelrys Software Inc, 2004.
【19】Sun H. Compass:An ab initio force field optimized for condensed-phase application, overview with detail on alkane and benzene compounds[J]. J Phys Chem(B), 1998, 102:7338-7364.
【20】Yang X Z. Molecular simulation and polymer materials[M]. Beijing:Science Press, 2002.
【21】Rigby D, Sun H, Eichinger B E. Computer simulations of poly(ethylene oxide):Force field, PVT diagram and cyclization behaviour[J]. Polym Int, 1998, 44:311-330.
【22】Sun H, Ren P, Fried J R. The Compass force field:parameterization and validation for phosphazenes[J]. Comput Theor Polym Sci, 1998, 8(1/2):229-246.
【23】Heermann D W. 理论物理学中的计算机模拟方法[M]. 秦克成译.北京: 北京大学出版社, 1996.
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【25】Allen M P, Tildesley D J. Computer simulation of liquids[M]. Oxford:Clarendon Press, 1987.
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