Experimental and molecular simulation of corrosion of steel in [BMIM]HSO4 ionic liquid

ZHANG Jinwei1 CHENG Hongye1 CHEN Lifang1 QI Zhiwen1

(1.State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai, China 200237)

【Abstract】The corrosion behaviors of steel in [BMIM]HSO4 ionic liquid (IL) were investigated by immersion tests and molecular simulation. The corrosion rates of stainless steel 304 in IL were determined by mass loss measurement. The result indicates that the presence of H2O greatly enhances the corrosivity of IL. The distribution of HOMO and LUMO, Fukui indices and quantum chemical parameters on IL molecule were calculated. The results show that the imidazolium ring and hydrogen sulfate play the most important role in the interaction between IL and metal surface. The quantum chemical parameters of IL in aqueous solution significantly change. The chemical adsorption ability of IL becomes weak. The adsorption process and adsorption energy of IL on steel surface in water-free and aqueous environments were investigated by molecular dynamics simulation. The molecular simulation results are consistent well with corrosion results, which can provide a better understanding of the interaction between ionic liquid and metal surface at the molecular level.

【Keywords】 ionic liquids; corrosion; mass loss measurement; molecular simulation; quantum chemical calculation; molecular dynamics simulation;

【DOI】

【Funds】 National Natural Science Foundation of China (21406063, U1462123)

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(Translated by ZHANG PY)

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This Article

ISSN:0438-1157

CN: 11-1946/TQ

Vol 69, No. 02, Pages 808-814

February 2018

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Article Outline

Abstract

  • Introduction
  • 1 Experimental methods
  • 2 Results and discussion
  • 3 Conclusions
  • Symbol description
  • References