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

The imidazoline corrosion inhibitors have been a hot topic in research. The corrosion inhibition performance of imidazoline modified by different functional groups is probed in this study. The quantum chemical parameters for predicting the inhibition performance and adsorption behaviours of modified imidazoline are investigated by density functional theory calculation and molecular dynamics simulation. By evaluating the effect of functional groups on imidazoline corrosion inhibition, the modified imidazoline with better corrosion inhibition performance is screened. Besides, the interactions between modified imidazoline and the Fe(1 0 0) surface are explored. The results verify that Imidazoline-CO-CH3 and Imidazoline-CHO have the best corrosion inhibition performance. This work will not only facilitate the design and synthesis of imidazoline corrosion inhibitors with improved corrosion inhibition performance, but also provide guidance for large-scale synthesis of high-efficiency corrosion inhibitors in industry.