The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface
Ramón García Fernández, José L.F. Abascal and Carlos Vega
J. Chem. Phys. 124, 144506 (2006)
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[DOI]
ABSTRACT
In this work we present an implementation for the calculation of
the melting point of ice Ih from direct coexistence of the solid-liquid
interface.
We use molecular dynamics simulations of boxes containing liquid water and ice
in contact.
The implementation is based in the analysis of the evolution of the total
energy along NpT simulations at different temperatures.
We report the calculation of the melting point of ice Ih at 1 bar for
seven water models: SPC/E, TIP4P, TIP4P-Ew, TIP4P/Ice, TIP4P/2005,
TIP5P and TIP5P-E.
The results for the melting temperature from the direct coexistence simulations
of this work
are in agreement (within the statistical uncertainty) with those obtained
previously by us from free energy calculations.
By taking into account the results of this work and those of our free energy
calculations, recommended values of the melting point of ice Ih at 1 bar for
the above mentioned water models are provided.
