Robust superhydrophobic self-cleaning coating prepared by silane modified multi-walled carbon nanotubes: A combined experimental and molecular dynamics study

As a functional material, superhydrophobic coating has been widely studied in the field of self-cleaning. However, obtaining superhydrophobic coatings with robustness through simple preparation processes remains a challenge. In this paper, a robust superhydrophobic coating is prepared based on multi-walled carbon nanotubes modified by octyltrimethoxysilane, and its performance and hydrophobic mechanism are studied by experiments and molecular dynamics simulation. The superhydrophobic coating is prepared by one-step spraying method. The coating is characterized and analyzed by scanning electron microscopy and Fourier transform infrared spectroscopy, and the properties of the coating are tested by experiments. Molecular dynamics simulation is used in the study to construct a molecular model system, and the molecular modification mechanism and coating wettability are simulated under the COMPASSII force field. The results show that octyltrimethoxysilane successfully modified carbon nanotubes, and the hydroxyl groups at the head of the molecular chain are bound to the surface of the carbon nanotubes in the form of hydrogen bonds, while the tail of the molecular chain is far away from the surface. After modification, the surface of carbon nanotubes changed from hydrophilic to hydrophobic. The prepared superhydrophobic coating not only has excellent self-cleaning properties, but also exhibits corrosion resistance to acid and alkali solutions. The coating still has superhydrophobic when the wear length is in the range of 400 cm. It can be seen that a robust superhydrophobic self-cleaning coating is successfully prepared by a simple one-step spraying method. The modification mechanism and the hydrophobic mechanism of the coating were obtained by the combination of experiment and molecular dynamics simulation, which provided theoretical support for the superhydrophobic of the coating at the micro level.