A potential model for the study of ices and amorphous water: TIP4P/Ice
J.L.F. Abascal, E. Sanz, R. García Fernandez and C. Vega
Journal of Chemical Physics 122, 234511 (2005)
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[DOI]
ABSTRACT
The ability of several water models to predict the properties of ices is
discussed. The emphasis is put on the results for the densities and the
coexistence curves between the different ice forms. It is concluded that
none of the most commonly used rigid models is satisfactory. A new model
specifically designed to cope with solid-phase properties is proposed.
The parameters have been obtained by fitting the equation of state and
selected points of the melting lines and of the coexistence lines involving
different ice forms. The phase diagram is then calculated for the new potential.
The predicted melting temperature of hexagonal ice (Ih) at 1 bar is 272.2 K.
This excellent value does not imply a deterioration of the rest of the
properties. In fact, the predictions for both the densities and the
coexistence curves are better than for TIP4P, which previously yielded
the best estimations of the ice properties
