Fluorine-free and hot water repellent superhydrophobic palygorskite: A combined experimental and molecular dynamics study

The present work investigates the wettability of dodecyltrimethoxysilane (DTMS) functionalized palygorskite (PAL) using both experimental and molecular dynamics approaches. The best superhydrophobicity was achieved at a PAL/DTMS ratio of 0.60 g/mL. Changes in wettability were simulated by varying the DTMS grafting ratio from perspectives of contact angle, interaction energy, the water molecule’s distribution characteristics, and hydrogen bonds. The results show that DTMS grafting promotes hydrophobicity, whereas excess grafting ratio declines hydrophobicity due to roughness decrease. The hot water resistance was analyzed from interaction energy, diffusion behavior, and cohesion energy, and the findings are consistent with the experimental results.