Melting Temperature of Ice Ih calculated from coexisting solid-liquid phases
- University of Nebraska, Lincoln
- ORNL
In a previous paper we report the calculated melting temperature of the proton-disordered hexagonal ice I{sub h} using a four-site water model, the TIP4P (Ref. 2) and a five-site model, the TIP5P. In that work, we used a free-energy method. For the TIP4P model, the calculated melting temperature at 1 bar is T{sub m} = 229 {+-} 9 K, whereas for the TIP5P model, T{sub m} = 268 {+-} 6 K. For both models, the long-ranged interactions were truncated at 17 {angstrom}. Interestingly, these values of Tm are very close to T{sub m} = 232 {+-} 5 K and T{sub m} = 273.9 K reported by Sanz et al. and Vega et al. who used a slightly different free-energy method along with Ewald summation technique, although both the TIP4P and TIP5P models were originally developed for use with a truncated Coulomb interaction. The purpose of this paper is twofold: (1) to compute the melting temperature (T{sub m}) of ice I{sub h} with both TIP4P and TIP5P models by using the two-phase coexistence method and to compare with previously obtained T{sub m}; (2) to compute the T{sub m} using recently improved TIP4P and TIP5P models, namely, the TIP4P-Ew (Ref. 6) and TIP5P-Ew (Ref. 7) models. Both models are developed specifically for use with Ewald techniques. The TIP4P-Ew model, in particular, has shown substantial improvement over the original TIP4P model as it can reproduce the density maximum at about 274 K, very close to 277 K of the real water. The original TIP5P model can reproduce the measured T{sub m}. It will be of interest to see whether the improved TIP5P-Ew model can still hold the same level of prediction as far as the T{sub m} is concerned.
- Research Organization:
- Oak Ridge National Laboratory (ORNL)
- Sponsoring Organization:
- SC USDOE - Office of Science (SC)
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1003333
- Journal Information:
- Chemical Physics, Journal Name: Chemical Physics Journal Issue: 3 Vol. 123; ISSN CMPHC2; ISSN 0301-0104
- Country of Publication:
- United States
- Language:
- English