Figure 1
From: Deciphering the molecular mechanism of water boiling at heterogeneous interfaces
Illustrative representation of the system setup for the MD simulations of hydrophilic (− 111) surface of monoclinic baddeleyite (mZrO2) in equilibrium with water at 396.15 K. (a) density profile along the z-axis representing the parallel to zirconia interface solvent layers (b) the supercell used for the MD analysis of the heterogeneous water boiling, (c) top and perspective view of the (− 111) baddeleyite surface with only the first adsorbed layer of water molecules corresponding to the first oxygen maxima on the density profile and (d) magnified view portraying the orientation of the adsorbed water molecules. The oxygen atoms of the zirconia are green, the zirconium atoms are grey, the oxygen and hydrogen atoms of water are red white, respectively. Images were created using Visual Molecular Dynamics (VMD) v1.9.447 software.
