Understanding the anticorrosive mechanism of a cross-linked supramolecular polymer for mild steel in the condensate water: comprehensive experimental, molecular docking, and molecular dynamics investigations.

A supramolecular polymer (CDP-DA) was prepared through the crosslinking reaction among the assembled complexes (CDDA) based on β-cyclodextrin (β-CyD) and octadecylamine (ODA). The structural properties of CDP-DA were clarified by experimental techniques such as Fourier transform infrared spectroscopy, X-ray diffraction, scanning electron microscope, and thermal analysis. Based on the results of molecular docking, the crosslinking unit, CDDA, in the CDP-DA structure favors to exhibit the configuration that narrow rims of two host compounds (β-CyD) are opposite to each other leaving the amino group of ODA outside the host cavity. The corrosion inhibition performance of CDP-DA for mild steel in industrial condensate water was evaluated by electrochemical measurements and surface analyses, the mechanism of which was disclosed by molecular dynamics simulations in the aspects of adsorption equilibrium and ions diffusion models. The results of electrochemical tests indicate that CDP-DA effectively retards the anodic and cathodic reactions and improves the interfacial charge transfer resistance of mild steel in condensate water, which can be categorized as the mixed-type inhibitor. Surface analyses reveal that CDP-DA adsorbs on the steel surface in the integral form showing a monolayer nature, which is consolidated by molecular dynamics simulations. The diffusion behavior of in situ ions in the adsorbed layer is prominently suppressed as compared with those in bulk solution. The robust barrier layer and the mitigated diffusion of ions may contribute to the effective inhibition for CDP-DA against steel deterioration in the condensate water. Anticorrosive mechanism of a cross-linked supramolecular polymer for mild steel in the condensate water.