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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.

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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.