Investigation of Oil–Water Separation on an F-SiO₂/TiO₂-Based Superhydrophobic/Superoleophilic Surface: Experiment Evaluation and MD Simulation

Experiment evaluation and mechanism analysis of separation performance are crucial for oily wastewater treatment. In this work, a fluorinated superhydrophobic/superoleophilic (F-SHPB/SOPL) surface was fabricated on a steel mesh substrate by double depositions of SiO 2 –TiO 2 nanoparticles for high-roughness improvement and composite modification of fluorine-alkyl groups for low-energy achievement. Measurements of SEM, XPS, FTIR, laser scanning confocal microscope (LSCM), and excitation–emission matrix (EEM) were carried out for surface property characterization. The oil–water separation performances at the prepared F-SHPB/SOPL surface were investigated from experimental and simulation aspects. Separation tests, flux tests, and anti-contamination tests were performed by experimental methods. The results indicated that the surface showed excellent separation efficiencies (>99.2%) for oil–water mixture and oil-in-water emulsion, high permeate flux (>3000 L·m –2 ·h –1 ) for organic oils, and perfect anti-pollution/self-cleaning capacity for liquid and solid contaminations. The interaction energies and interaction distances were measured by ab initio molecular dynamics simulation (AIMD) simulations. With lower interaction energy ( E oil = −456.52∼−1044.22 eV) than that of water molecules ( E water = −172.73 eV) and shorter distance ( D oil = 4.42∼5.13 Å) than that of water molecules ( D water = 11.49 Å), oil molecules showed higher interaction stability than water molecules on the F-SHPB/SOPL surface. The calculation revealed the essence of the oil–water separation phenomenon. This work not only proposes the fabrication methodology of the SHPB/SOPL material but also elucidates the intermolecular interaction for oil–water separation. The results can provide a fundamental basis for separation operation and removal treatment in industrial and domestic applications.