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| -Density functional theory on inhibition performance of C02 corrosion-resistant imidazoline derivatives |
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HU Song-qing1,HU Jian-chun1,YU Jin-hua2,LIU Jian-cheng3,ZHANG Jun1,SHI Xin1
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(1. College of Physics Science and Technology in China University of Petroleum, Dongying 257061, China ^;2. Mechanical Engineering Department in Karamay Vocational Technique Institute，Dushanzi 833600, China ;3. Engineering Design Room of Huabei Oilfied Erlian Branch Company, Xilinhaote 026017, China)
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| Abstract: |
| The inhibition efficiency of four imidazoline derivatives in C02 saturated solution was measured by weight loss method and the relationship between corrosion inhibition efficiency and molecular structures was investigated at the genome level of 6-31G base sets by using the quantum chemistry density functional theory of B3LYP method. The reactivity was analyzed in terms of Fukui indices. The results show that the ring of imidazole and the polar group on the hydrophilic chain play the most important role when the corrosion inhibitors reacted with metal surface，and the adsorption is chemical adsorption. The corrosion inhibition efficiency has a good correlativity with the highest occupied molecular orbital energy and the lowest unoccupied molecular orbital energy. |
| Key words: imidazoline derivatives inhibition efficiency quantum chemistry calculation density functional theory |
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