Article Dans Une Revue Langmuir Année : 2025

Molecular dynamics simulation and experimental validation of nanoscale droplet wetting and anti-icing performance on OTS selfassembled monolayers

Résumé

This study explores the performance of octadecyltrichlorosilane (OTS) self-assembled monolayer (SAM) coatings on SiO₂ substrates through molecular dynamics (MD) simulations and experimental validations. MD simulations at 300 K investigated the molecular packing, wettability, and droplet dynamics of OTS SAMs across varying coverage densities (0.18 to 3.48 molecules nm⁻²). Results indicate that monolayer thickness increases from 0.3 nm to 2.4 nm with coverage density, while contact angles rise from 0° to 132.7°, with a peak at 125.2° due to surface roughness of 0.262 nm at 1.80 molecules nm⁻². Rolling friction decreases as droplet velocity rises from 4.894 m/s to 41.291 m/s, and self-driven droplet jumping at medium and high coverage enhances self-cleaning. Experimentally, OTS-coated wind turbine blade composite samples delayed icing to 649 s and complete icing to 725 s at -10°C, compared to 12 s and 17 s for SiO₂ hydrophilic coatings, and 92 s and 121 s for uncoated surfaces, attributed to reduced contact area and low surface energy. De-icing tests showed OTS coatings achieve ice detachment in 58 s on tilted surfaces via a lubricating water layer, despite longer melting times of 215 s on horizontal surfaces. These findings highlight OTS SAMs' superior hydrophobicity, low friction, and anti-icing/de-icing performance, offering potential for high-altitude engineering applications.

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hal-05422065 , version 1 (17-12-2025)

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Junwei Qin, Wenrui Wang, Shuming Du, Bochong Liu, Lu Xie, et al.. Molecular dynamics simulation and experimental validation of nanoscale droplet wetting and anti-icing performance on OTS selfassembled monolayers. Langmuir, 2025, ⟨10.1021/acs.langmuir.5c04488⟩. ⟨hal-05422065⟩
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