Superhydrophobicity Mechanism and Nanoscale Profiling of PDMS-Modified Kaolinite Nanolayers via Ab Initio-MD Simulation and Atomic Force Microscopy Study

This study aimed to investigate the superhydrophobic mechanism of kaolinite particles modified with poly(dimethylsiloxane) (PDMS), which has potential as a superior hydrophobic coating. The study employed a combination of density functional theory (DFT) simulation modeling, characterization of the chemical properties and microstructure, contact angle measurements, and chemical force spectroscopy of atomic force microscopy. The results showed successful PDMS grafting onto the kaolinite surface, resulting in micro- and nanoscale roughness and a contact angle of 165°, indicating a successful superhydrophobic effect. The study also identified the mechanism of the hydrophobic interaction through two-dimensional micro- and nanoscale hydrophobicity images, highlighting the potential of this approach for developing new hydrophobic coatings.