A method of free energy calculation, which enables to cover a wide range of pressure and temperature, was proposed. The melting point of the proton-disordered hexagonal TIP5P model ice was calculated over wide temperature-pressure range. The free energy of liquid water was calculated for TIP4P and TIP5P models. It was found that the melting temperature decreased as the pressure was increased. The thermal expansivity of the model ices were calculated, and negative thermal expansivity was observed at the low temperature region for the TIP4P ice.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry