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Area of Science:

  • Physical Chemistry
  • Computational Materials Science
  • Thermodynamics

Background:

  • Homogeneous nucleation of ice is crucial for understanding phase transitions.
  • Accurate simulation of ice nucleation requires reliable water models and interfacial free energy calculations.

Purpose of the Study:

  • To evaluate homogeneous ice nucleation rates for various water models using computer simulations.
  • To estimate the ice-liquid interfacial free energy (γ) across a broad temperature range.

Main Methods:

  • Utilizing computer simulations to calculate homogeneous nucleation rates for TIP4P, TIP4P/2005, TIP4P/ICE, and mW water models.
  • Estimating the ice-liquid interfacial free energy (γ) for each model.
  • Comparing simulation results with experimental values and analyzing the influence of water model choice.

Main Results:

  • The ice-liquid interfacial free energy (γ) decreases with decreasing temperature for all tested water models.
  • Extrapolated γ values at the melting temperature range from 25 to 32 mN/m, aligning with experimental data.
  • Nucleation rates are model-dependent; TIP4P/2005 unexpectedly yielded higher rates than the mW model.

Conclusions:

  • Water model selection is a critical factor in accurately simulating ice nucleation rates.
  • The TIP4P/2005 model shows promise for simulating spontaneous ice crystallization at temperatures around 60 K below melting.
  • Simulation results provide valuable insights into the thermodynamics and kinetics of ice nucleation.