Properties of ices at 0 K: A test of water models

• Published in: The Journal of chemical physics 2007-10, Vol.127 (15), p.154518-154518-10
• Main Authors: Aragones, J. L., Noya, E. G., Abascal, J. L. F., Vega, C.
• Format: Article
• Language: English
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.2774986

The properties of ices I h , II, III, V, and VI at zero temperature and pressure are determined by computer simulation for several rigid water models (SPC/E, TIP5P, TIP4P/Ice, and TIP4P/2005). The energies of the different ices at zero temperature and pressure (relative to the ice II energy) are compared to the experimental results of Whalley [ J. Chem. Phys. 81 , 4087 ( 1984 ) ]. TIP4P/Ice and TIP4P/2005 provide a qualitatively correct description of the relative energies of the ices at these conditions. In fact, only these two models provide the correct ordering in energies. For the SPC/E and TIP5P models, ice II is the most stable phase at zero temperature and pressure whereas for TIP4P/Ice and TIP4P/2005 ice I h is the most stable polymorph. These results are in agreement with the relative stabilities found at higher temperatures. The solid-solid phase transitions at 0 K are determined. The predicted pressures are in good agreement with those obtained from free energy calculations.