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Adsorption Activity and Molecular Dynamics Study on Anti-corrosion Mechanism of Q235 Steel

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Abstract

The correlation between inhibition efficiency and molecular structures of the inhibitor during hydrochloric acid corrosion of Q235 steel was studied by quantum chemical calculations and molecular dynamics(MD) simulation. The proton affinity(PA) calculations demonstrated that 2-(quinolin-2-yl)quinazolin-4(3H)-one inhibitor has the tendency to be protonated in hydrochloric acid, which was in good agreement with experimental observations. Besides, quantum chemical parameters revealed that the protonated corrosion inhibitor molecules were more easily adsorbed on Q235 steel surface and improved the corrosion resistance of steel. MD simulations were implemented to search for the adsorption behavior of this molecule on Fe (110) surface, which might be used as a convenient tool for estimating the interaction mechanism between inhibitor and iron surface.

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Authors and Affiliations

  1. School of Marine Science and Technology, Harbin Institute of Technology, Weihai, 264209, P. R. China

    Weiwei Zhang, Huijing Li & Yanchao Wu

  2. School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100, P. R. China

    Qi Luo, Huanhuan Liu & Lin Niu

Authors
  1. Weiwei Zhang
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  2. Huijing Li
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  3. Yanchao Wu
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  4. Qi Luo
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  5. Huanhuan Liu
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  6. Lin Niu
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Corresponding authors

Correspondence to Huijing Li or Lin Niu.

Additional information

Supported by the National Natural Science Foundation of China(Nos.21672046, 21372054, 21503056, 51171094) and the Fundamental Research Funds for the Central Universities, China(No.HIT.NSRIF.201701).

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Zhang, W., Li, H., Wu, Y. et al. Adsorption Activity and Molecular Dynamics Study on Anti-corrosion Mechanism of Q235 Steel. Chem. Res. Chin. Univ. 34, 817–822 (2018). https://doi.org/10.1007/s40242-018-7349-1

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  • DOI: https://doi.org/10.1007/s40242-018-7349-1

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