Insight into the effect of functional groups on the inhibition performance for imidazoline: DFT and MD simulations

Manxi Leng, Yutong Xue,Liang Luo,Xin Chen

Computational and Theoretical Chemistry（2023）

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Abstract

•The effect of functionalization for imidazoline is studied by DFT.•The modified imidazoline forms a chemical bond with the Fe (100) surface.•Imidazoline-CO-CH3 (-CHO) have the best corrosion inhibition performance.

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Key words

Corrosion inhibitor,Imidazoline,Functional group,Density functional theory,Molecular dynamics

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