1. Molecular dynamics simulation of droplet wetting mode transformation mechanism on nanostructured surface.
- Author
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ZHENG Jiajie, LI Yuxiu, ZHENG Danjing, KONG Linghui, XIE Chi, and CHEN Ying
- Subjects
MOLECULAR dynamics ,SUPERHYDROPHOBIC surfaces ,CURVED surfaces ,FLUX pinning ,WETTING ,NANOPARTICLES ,DROPLETS - Abstract
To obtain a quantitative understanding of the transformation rules and mechanisms of wettability at the molecular level, an advanced sampling method of forward flux sampling is adopted to effectively solve the problem of time scale separation in direct molecular dynamics simulations for sampling rare events. The entire process of the wettability transition of droplets from Cassie state to Wenzel state on inverted triangular nanostructured surfaces with different solid-liquid interaction strengths is observed. The simulation results show that there are two mechanisms for the wettability mode transition with increasing solid-liquid interaction strength. One is that under weak solid-liquid interactions, the solid-liquid contact line is always pinned at the corner line of the rectangular nanoparticle protrusion structure, and the droplet deforms locally in the nanogroove under the curved surface. Another approach is that under slightly stronger solid-liquid interactions, the solid-liquid contact line moves downward along the inner wall of the nanogroove, and the curved surface inside the groove maintains its original smooth boundary. The wettability mechanisms obtained from research can help improve the stability of superhydrophobic surfaces and provide guidance for designing and manufacturing superhydrophobic nanostructured surfaces. [ABSTRACT FROM AUTHOR]
- Published
- 2024