Understanding the anticorrosive mechanism of a cross-linked supramolecular polymer for mild steel in the condensate wate
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ORIGINAL PAPER
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 Yucong Ma 1 & Tingting Zhou 1 & Wenqin Zhu 2 & Baomin Fan 1 Biao Yang 1
&
Hao Liu 1 & Guifeng Fan 1
&
Hua Hao 3 & Hui Sun 1 &
Received: 14 August 2019 / Accepted: 26 February 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract 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. Keywords Supramolecular polymer . Corrosion inhibitor . Condensate water . Molecular docking . Molecular dynamics simulation
Introduction Yucong Ma and Tingting Zhou contributed equally to this work. * Baomin Fan [email protected] * Biao Yang [email protected] 1
School of Materials and Mechanical Engineering, Beijing Technology and Business University, Beijing 10048, China
2
Petro China, Petrochemical Research Institute, Beijing 102206, China
3
Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
Mild steel (M-steel) plays a crucial role in diversified industries for constructing various infrastructures (e.g., industrial pipelines) due to its appropriate mechanical properties and low cost [1]. However, the issue of corrosion during M-steel usage for its low natural potential leads to degrade the mechanical properties and reduce the guaranteed period in various aggressive media [2]. In
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