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Molecular Investigation of Wettability of Rough Surfaces by Molecular Dynamics Simulation

Abstract

In the present work, a computational investigation of surface roughness effect on wettability behavior of water nanodroplet has been performed via molecular dynamics simulation. To fabricate the roughness, several grooves with different depths and widths were considered on the top layer(s) of graphite. Free energy analysis indicates that the surface roughness reduces the solid-liquid adhesion and work done for the removal of the nanodroplet from the solid surface. This reduction increases with increasing both of the depth and width of the grooves. Furthermore, the adhesion in Wenzel state is greater than Cassie-Baxter state. Results show that increasing the depth and also decreasing the width of the grooves cause the wettability to decrease and nanodroplet locates at Cassie-Baxter state. Results show that the Cassie-Baxter and Wenzel models well predicted the nanodroplet contact angle on the rough surfaces. The results reveal that the probability of successful interactions decreases in the solid-liquid interfaces due to the heterogeneity of the surface. Therefore, the density, the residence time and hydrogen bond lifetime of water molecules in the layer in the vicinity of the substrate decrease. In addition, surface roughness affects the orientation of the water molecules at the interface and diffusion of the water molecules as well as movement of the water nanodroplet.

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Publication details

The article was received on 13 Jun 2018, accepted on 06 Aug 2018 and first published on 06 Aug 2018


Article type: Paper
DOI: 10.1039/C8CP03762K
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Molecular Investigation of Wettability of Rough Surfaces by Molecular Dynamics Simulation

    H. Yaghoubi and M. Foroutan, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP03762K

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