SIMULATION OF MINIMUM ICE UNIT AND ITS EFFECT ON WATER PROPERTIES

The formation of a minimum ice unit (MIU) and ice crystal is simulated. The simulation indicates that an MIU is made up of 10 H2O molecules, and the MIU shows a four-hexagon cage structure. On the basis of simulation, we can calculate that 1 mol ice crystal contains 2 mol hydrogen bonds, and 16.67% hydrogen bonds should be broken during water fusion at 0°C. A total of 12.5% hydrogen bonds should be broken when 1 mol water is heated from 0°C to 100°C, and 70.83% hydrogen bonds should be broken when 1 mol water is vaporized into steam at 100°C. A total of 8.33% volume contract during water fusion at 0°C can also be calculated according to the MIU simulation in this paper.