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Acta Physico-Chimica Sinica  2010, Vol. 26 Issue (05): 1385-1390    DOI: 10.3866/PKU.WHXB20100501
QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY     
Molecular Dynamics Simulation of the Adsorption Behavior of Imidazoline Corrosion Inhibitors on a Fe(001) Surface
ZHANG Jun, YU Wei-Zhao, YAN You-Guo, YU Li-Jun, REN Zhen-Jia
College of Physics Science and Technology, China University of Petroleum, Dongying 257061, Shandong Province, P. R. China
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Abstract  

The adsorption behaviors of five imidazoline corrosion inhibitors with different alkyl chain lengths on a Fe(001) surface were investigated by molecular dynamics simulation method, and the inhibition mechanism was also discussed in depth. The results demonstrate that the head group of the imidazoline molecule is attached to the metal surface while the alkyl chain deviates from the metal surface. Stable corrosion inhibitor molecule absorption is achieved by self-distortion. Additionally, the combination of corrosion inhibitor and metal surface strengthens with the elongation of the alkyl chain, and the density of the corrosion inhibitor monolayer also increases. As a result, the formed dense corrosion inhibitor monolayer efficiently restrains the diffusion of the corrosive media from the liquid phase to the metal surface, which delays its corrosion. A theoretical evaluation of the corrosion inhibition performance of five corrosion inhibitors agrees well with the experimental results.



Key wordsImidazoline      Molecular dynamics simulation      Adsorption energy      Corrosion inhibition efficiency      Corrosion inhibitor monolayer     
Received: 04 November 2009      Published: 17 March 2010
MSC2000:  O646.05  
Corresponding Authors: YAN You-Guo     E-mail: dynamic_zh@163.com
Cite this article:

ZHANG Jun, YU Wei-Zhao, YAN You-Guo, YU Li-Jun, REN Zhen-Jia. Molecular Dynamics Simulation of the Adsorption Behavior of Imidazoline Corrosion Inhibitors on a Fe(001) Surface. Acta Physico-Chimica Sinica, 2010, 26(05): 1385-1390.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20100501     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2010/V26/I05/1385

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