The melting temperature of the most common models of water

C. Vega, E. Sanz and J.L.F. Abascal

Journal of Chemical Physics 122, 114507 (2005)

ABSTRACT

The melting temperature of ice I-h for several commonly used models of water (SPC, SPC/E,TIP3P,TIP4P, TIP4P/Ew, and TIP5P) is obtained from computer simulations at p = 1 bar. Since the melting temperature of ice I-h for,the TIP4P model is now known [E. Sank, C. Vega, J. L. F. Abascal, and L. G. MacDowell, Phys. Rev. Lett. 92, 255701 (2004)], it is possible to use the Gibbs-Duhem methodology [D. Kofke, J. Chem. Phys. 98, 4149 (1993)] to evaluate the melting temperature of ice Ih for other potential models of water. We have found that the. melting temperatures of ice I-h for SPC, SPC/E, TIP3P, TIP4P, TIP4P/Ew, and TIP5P models are T = 190 K, 215 K, 146 K, 232 K, 245 K, and 274 K, respectively. The relative stability of ice I-h with respect to ice II for these models has also been considered. It turns out that for SPC, SPC/E, TIP3P, and TIP5P the stable phase at the normal melting point is ice II (so that ice I-h is not a thermodynamically stable phase for these models). For TIP4P and TIP4P/Ew, ice I-h is the stable solid phase at the standard melting point. The location of the negative charge along the H-O-H bisector appears as, a critical factor in the determination. of the relative stability between the I-h and II ice forms. The methodology proposed in this paper can be used to investigate the effect upon a coexistence line due to a change in the potential parameters.