Figure 3
From: Deciphering the molecular mechanism of water boiling at heterogeneous interfaces
Average of Hamiltonian derivatives (usl(LJ) and usl(C))and work of adhesion (Wsl) for (a) the zirconia (− 111) interface plane at 298.15 K and 396.15 K and (b) the zirconia (001) interface plane at 298.15 K and 396.15 K respectively. The work of adhesion (Wsl) at κ = 1 on the LJ coupling parameter case was used as the initial value for the work of adhesion using the Coulomb coupling parameter. The cumulative Wsl (at λ equal to 1.0) of the Coulomb coupling parameter was applied in the Young-Dupré equation to calculate the water contact angle.
