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Phase Diagrams of TIP4P/2005, SPC/E, and TIP5P Water at High Pressure

Last update: July 18, 2018

Our paper has been published

 

Yagasaki, T., Matsumoto, M. & Tanaka, H. Phase Diagrams of TIP4P/2005, SPC/E, and TIP5P Water at High Pressure. J. Phys. Chem. B 122, 7718-7725 (2018). https://pubs.acs.org/doi/10.1021/acs.jpcb.8b04441

 

Normal ice has a hexagonal crystal structure with low density and floats on liquid water. However, at high pressures above 2000 atmospheres, the crystal structure changes and its density is higher than liquid. Thus, when high pressure is applied to water, various properties change.

We examined in detail by computer simulations what kind of crystal structure water produces under ultra-high pressure of more than 50,000 atmospheres. We found a new ice, which has an extremely complicated crystal structure in which unit cell (repeating unit of crystal) is made of 152 molecules. It is a big mystery why such a complex structure can be formed spontaneously.