Ice nucleation on nanotextured surfaces: the influence of surface fraction, pillar height and wetting states

Abstract

In this work, we address the nucleation behavior of a supercooled monatomic cylindrical water droplet on nanoscale textured surfaces using molecular dynamics simulations. The ice nucleation rate at 203 K on graphite based textured surfaces with nanoscale roughness is evaluated using the mean fast-passage time method. The simulation results show that the nucleation rate depends on the surface fraction as well as the wetting states. The nucleation rate enhances with increasing surface fraction for water in the Cassie-Baxter state, while contrary behavior is observed for the case of Wenzel state. Based on the spatial histogram distribution of ice formation, we observed two pathways for ice nucleation. Heterogeneous nucleation is observed at a high surface fraction. However, the probability of homogeneous ice nucleation events increases with decreasing surface fraction. We further investigate the role of the nanopillar height in ice nucleation. The nucleation rate is enhanced with increasing nanopillar height. This is attributed to the enhanced contact area with increasing nanopillar height and the shift in nucleation events towards the three-phase contact line associated with the nanotextured surface. The ice-surface work of adhesion for the Wenzel state is found to be 1-2 times higher than that in the Cassie-Baxter state. Furthermore, the work of adhesion of ice in the Wenzel state is found to be linearly dependent on the contour length of the droplet, which is in line with that reported for liquid droplets.

Recent Progress in Preparation and Anti-Icing Applications of Superhydrophobic Coatings

“…Cao et al added nanoparticles into polymer composite substrates and obtained the superhydrophobic surface [155]. Metya et al investigated the ice nucleation of a supercooled cylindrical water droplet on nanotextured surfaces at 203 K with the Cassie-Baxter and Wenzel states using molecular dynamics simulations [156], as shown in Figure 16. On the one hand, ice nucleation rate was found to enhance with the increase in surface fraction in the Cassie-Baxter state, whereas the nucleation rate decreased for the Wenzel state with increasing surface fraction.…”

The Impact of the Electric Field on Surface Condensation of Water Vapor: Insight from Molecular Dynamics Simulation

“…Xu et al [26] have studied the nucleation of vapor on a V -shape surface by MDS and found the various angles of this V -type affected the state and nucleation rate of water droplets formed on the surface. Metya et al [27] have studied the nucleation of water on nanoscale textured surfaces using MDS and have illustrated the dependence of nucleation rate on surface fraction. Toxvaerd [28] have studied vapor condensation on a planar surface with various attraction forces using MDS and have found that nucleation is promoted in the presence of the surface.…”

Predicting heterogeneous ice nucleation with a data-driven approach

“…There have also been systematic trend studies focused on understanding the connections between nucleation rate or temperature with the lattice constant of the substrate, surface hydrophilicity, hydroxyl group structure and symmetry, and surface flexibility [39][40][41][42][43][44][45][46][47] . Various other influential surface characteristics such as charge-distribution 48 or nanotexture 49 have also been explored.…”