Triple points and coexistence properties of the dense phases of water calculated using computer simulation.
In recent years our group has performed a thorough study of the dense region of the phase diagram of water. In this paper we report the numerical results for the triple points and for the change in volume, Deltav, and enthalpy, DeltaH, along the coexistence lines involving liquid water and/or ices ih (hexagonal), II, III, V and VI for several simple water models. The predictions for Deltav using the TIP4P/2005 model are in excellent agreement with the experimental values. As to DeltaH for the same model, the computer simulation results are also satisfactory although there are small but significant differences between simulation and experiment.
Abascal
Jose L F
JL
Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense, Madrid, 28040, Spain. abascal@quim.ucm.es
Sanz
Eduardo
E
Vega
Carlos
C