Molecular dynamics simulation of the wetting characteristics of a nanofluid droplet on rough substrate

Z Wang and L Li and M Yang, JOURNAL OF MOLECULAR LIQUIDS, 319, 114204 (2020).

DOI: 10.1016/j.molliq.2020.114204

Wettability of a nanofluid droplet (ND) on rough substrate with fence pattern was researched by molecular dynamics (MD) method. The Embedded Atom Method (EAM) potential was used to model the interatomic interaction between nanoparticle atoms, solid rough substrate atoms and between these two. The effects of the surface morphology of substrate, the surface wettability of the nanoparticle, and the nanoparticle volume fraction (NVF) on the wettability of ND were studied. The vapor-liquid surface tension and viscosity of nanofluid were also discussed in details. The results show that the initial equilibrium contact angle (theta(e)) of ND on a rough substrate is larger than that on a smooth substrate. When the interaction parameter between the substrate atoms and oxygen atoms increases, theta(e) decreases. For hydrophilic rough substrates, the larger the NVF of hydrophilic nanoparticles in the ND, the greater the equilibrium contact angle of the ND, and the worse the wetting properties of the ND, which determines that the main driving force for the dynamic spreading process of the ND is the vapor-liquid surface tension and viscosity of the ND. (C) 2020 Elsevier B.V. All rights reserved.

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