Molecular modeling of the inhibition mechanism of 1-(2-aminoethyl)-2-alkyl-imidazoline |
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| Authors: | Jun Zhang Jinxiang Liu Youguo Yan Linfa Liu |
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| Affiliation: | a College of Physics Science and Technology, China University of Petroleum Dongying, Shandong 257061, PR China
b College of Petroleum Engineering, China University of Petroleum Qingdao, Shandong 266555, PR China |
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| Abstract: | Inhibition mechanism of five 1-(2-aminoethyl)-2-alkyl-imidazoline derivatives for carbon steel against CO2 corrosion was studied by molecular modeling. Molecular reactivity derived from quantum chemical calculation is insensitive to alkyl length. Inhibitor molecules can be adsorbed preferentially on metal surface with imidazoline ring attached on the surface. And with increase of alkyl length, interaction between inhibitor molecule and metal surface is enhanced to enable more stable adsorption of inhibitor molecules, which will form more compact self-assembly membrane with higher inhibition efficiency. The efficiency order of the inhibitors obtained by theoretical analysis was verified by experimental results. |
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| Keywords: | A. Steel B. Modelling studies C. Acid inhibition |
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