Nucleation of supercooled water on solid surfaces

Heterogeneous nucleation of water was investigated using molecular dynamics simulation. Solid with fcc (111) surface was placed at the bottom of a cell consisting of 864 water molecules. ST2 model with NPT ensemble was used. The pressure and temperature were set to be 0.1 MPa and 275 K, respectively. The interaction between water and the solid was based on the equations proposed by Spohr. Exception was made on the lattice constant which was slightly modified to fit with that for ice structure. The shape of the solid surface was considered. It was found that the only one layer of water molecules was adsorbed in a case of a flat surface, whereas ice nucleation occurred by removing some of the atoms from the surface. Spohr's interaction was also modified so that the dipole moment of water became anti-ferroelectric. It was found that the modification increased the ice growth, further. The effect of lattice constant of solid on nucleation was also investigated. It was found that the variation on lattice constant with a few percent from that of ice was acceptable for nucleation, especially on shrinking side. On expanding side, however, it gave some gaps for water molecules to fit in other than that for ice structure, and it prevented the growth of ice. Hence, a guideline for the selection of ice nucleus material was obtained.