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Citation: 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[J]. Acta Physico-Chimica Sinica, ;2010, 26(05): 1385-1390. doi: 10.3866/PKU.WHXB20100501 shu

Molecular Dynamics Simulation of the Adsorption Behavior of Imidazoline Corrosion Inhibitors on a Fe(001) Surface

1.
College of Physics Science and Technology, China University of Petroleum, Dongying 257061, Shandong Province, P. R. China

Received Date: 4 November 2009
Available Online: 17 March 2010

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.
- Imidazoline,
- Molecular dynamics simulation,
- Adsorption energy,
- Corrosion inhibition efficiency,
- Corrosion inhibitor monolayer
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