Abstract

Using molecular dynamics simulations, we thoroughly investigated the wetting behaviors of a chemically heterogeneous striped substrate patterned with two different wetting materials, face-centered cubic gold and face-centered cubic silver. We analyzed the density distributions, normal stress distributions, surface tensions, and contact angles of a water droplet placed on the substrates at different heterogeneities. We found that the density and stress profile of the water droplet near the substrate-water interface were noticeably affected by altering the gold and silver contents in the substrate. Specifically, a greater portion of gold (more wetting) or smaller portion of silver (less wetting) in the substrate composition induced higher densities and higher normal stresses in the vicinity of the substrate surface. Also, it was observed that the surface tensions at liquid-vapor interface and solid-vapor interface were not largely impacted by the change of the substrate composition while the solid-liquid surface tension decreased exponentially with increasing fraction of gold. Most importantly, we found that contact angle of a nanometer-sized water droplet resting on the chemically heterogeneous striped substrate does not show linear dependence on corresponding surface fractions like that predicted by Cassie-Baxter model at the macro-scale. Consequently, we proposed a method for successfully predicting the contact angle by including the critical effects of the substrate heterogeneity on both surface tensions and line tension at the three-phase contact line of the water droplet and the chemically striped substrate.

Highlights

  • The wetting behavior of solids is of great importance in many applications such as micro/nanoelectro-mechanical systems (MEMS/NEMS), drug delivery mechanisms and devices, and nanoscale lubrication

  • The effects of the chemically heterogeneous striped substrate comprised of gold and silver stripes on the density distribution, normal stress distribution, surface tensions at three phase boundaries, and the contact angle of a water droplet were evaluated

  • We observed that the solid-liquid surface tension decreased exponentially with increasing surface fraction of the stronger wetting material in the chemically heterogeneous striped substrate

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Summary

Introduction

The wetting behavior of solids is of great importance in many applications such as micro/nanoelectro-mechanical systems (MEMS/NEMS), drug delivery mechanisms and devices, and nanoscale lubrication. There has been significant research focused on investigating the wetting characteristics of a variety of solid substrates. The wettability of chemically homogeneous flat solid substrates where the three-phase equilibrium of nano-droplets exists has been extensively investigated.[7,8,9,10,11]. Solid substrates are not always chemically homogeneous but are chemically heterogeneous. The solid substrates can be comprised of several different materials in their structure rather than only one material. In these cases, the wetting behavior of the chemically heterogeneous substrates is assumed to be much more complicated than that of chemically pure substrates

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