On the time required to freeze water

Area of Science:

• Physical Chemistry
• Computational Materials Science
• Thermodynamics

Background:

• Accurate simulation of ice nucleation and growth is crucial for understanding phase transitions.
• Previous studies on TIP4P/ICE and mW water models showed differences in freezing dynamics.

Purpose of the Study:

• To estimate ice nucleation and growth rates for TIP4P/ICE and mW water models using the seeding technique.
• To compare simulation results with experimental data and explain discrepancies.
• To investigate the crossover from nucleation-controlled to growth-controlled crystallization.

Main Methods:

• Seeding technique for estimating nucleation rates.
• Determination of ice growth rates for TIP4P/ICE and mW models.
• Application of Avrami's expression to estimate crystallization times.
• Analysis of compressibility and relaxation times in supercooled water.

Main Results:

• TIP4P/ICE and mW models exhibit significantly different ice freezing dynamics, with mW having a lower nucleation rate and much faster growth rate.
• Experimental nucleation rates fall between TIP4P/ICE and mW predictions, closer to TIP4P/ICE.
• Minimum crystallization times differ by orders of magnitude, with TIP4P/ICE's value aligning with conditions for glass formation.

Conclusions:

• The seeding technique provides valuable insights into ice formation dynamics, bridging simulation and experiment.
• Differences in interfacial free energy and growth dynamics explain the distinct behaviors of TIP4P/ICE and mW.
• The crossover phenomenon and compressibility maximum in supercooled water offer explanations for experimental variations and model characteristics.