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Updated: Aug 9, 2026

Ice Generation and the Heat and Mass Transfer Phenomena of Introducing Water to a Cold Bath of Brine
Published on: March 13, 2017
The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface
Ramón García Fernández1, José L F Abascal, Carlos Vega
1Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense, 28040 Madrid, Spain.
Abstract:
In this work we present an implementation for the calculation of the melting point of ice I(h) 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 on 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 I(h) 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 I(h) at 1 bar for the above mentioned water models are provided.
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