Solid-liquid phase diagram of the water octamer (original) (raw)

2002, Chemical Physics Letters

By implementing the parallel-tempering algorithm to the isothermal-isobaric ensemble, the thermodynamic properties of ðH 2 OÞ 8 were determined. The constant pressure heat capacity, C p , as a function of temperature at various pressures was computed in order to identify the cluster melting temperature. The temperature at which C p reaches a maximum in the transition region was associated to the melting temperature of the cluster and used for the construction of the pressure-temperature phase diagram. The water octamer showed the usual solid-liquid transition with the melting temperature increasing as the pressure decreases, hence a negative slope in the solid-liquid line was obtained.