Extended Data Figure 3: Time evolution of the crystalline order parameter in two-phase MC simulations of the ice Ic–liquid interface at 2.6 kbar.
From: Metastable liquid–liquid transition in a molecular model of water
The MC simulations were initiated from configurations containing 512 and 670 ST2 water molecules in the ice Ic and liquid phases, respectively. The x and y dimensions of the simulation cells were fixed in accord with the lattice constant for ice Ic, which was determined at each temperature by performing a separate calculation for the bulk ice phase, while the z dimension was allowed to fluctuate so as to impose a constant pressure of 2.6 kbar perpendicular to the ice–liquid interface. Drift of Q6 towards higher or lower values indicates that the system is freezing or melting. The melting temperature of 273 ± 3 K at 2.6 kbar was estimated by averaging the lowest and highest temperatures, respectively, at which melting and freezing were observed.
