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Water-ice III interfacial free energy: A mold integration study using the TIP4P/Ice model
L F Sedano1, J R Espinosa1,2, A R Tejedor1,2
1Departamento Química Física I (Unidad Asociada de I+D+i al CSIC), Fac. Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain.
The Journal of Chemical Physics
|March 9, 2026
Summary
This study calculated the interfacial free energy between ice III and liquid water using the TIP4P/Ice model. Results show values over 40 mJ/m2 with a minimum near 4000 bar, indicating low anisotropy.
Area of Science:
- Computational chemistry
- Materials science
- Thermodynamics
Background:
- Understanding the interface between different phases of water is crucial for various scientific disciplines.
- The TIP4P/Ice model is a widely used model for simulating water and ice phases.
Purpose of the Study:
- To calculate the interfacial free energy (γ) between ice III and liquid water.
- To investigate the pressure dependence of this interfacial free energy.
- To determine the anisotropy of the ice III-liquid water interface.
Main Methods:
- Utilized the mold integration technique for calculating interfacial free energy.
- Simulated the TIP4P/Ice model across a range of pressures.
- Evaluated the interfacial free energy for different crystal planes at a specific pressure.
Main Results:
- Calculated interfacial free energy values consistently exceeded 40 mJ/m2.
- Observed a non-monotonic pressure dependence with a minimum around 4000 bar.
- Found an anisotropy of less than 1% for the interface at one pressure.
Conclusions:
- The interfacial free energy between ice III and liquid water is significant and shows complex pressure dependence.
- The ice III-liquid water interface exhibits low anisotropy.
- These findings contribute to a better understanding of water phase behavior and interfacial phenomena.
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