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Updated: May 8, 2026
08:01
A Microfluidic Approach for the Study of Ice and Clathrate Hydrate Crystallization
Published on: August 18, 2022
Homogeneous ice nucleation at moderate supercooling from molecular simulation
1Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid , 28040 Madrid, Spain.
Journal of the American Chemical Society
|September 10, 2013
Summary
This study explores homogeneous ice nucleation in water using computer simulations. Results indicate that above 20 K below melting, water freezing must be heterogeneous, not homogeneous.
Area of Science:
- Physics
- Chemistry
- Geology
Background:
- Water freezing into ice is a critical transition across multiple scientific disciplines.
- Understanding homogeneous ice nucleation is key to explaining natural freezing phenomena.
Purpose of the Study:
- To investigate homogeneous ice nucleation in water via computer simulations.
- To determine the critical cluster size and nucleation rate at various sub-zero temperatures.
Main Methods:
- Utilized TIP4P/2005 and TIP4P/ice water models for simulations.
- Employed Classical Nucleation Theory (CNT) to analyze free energy barriers.
- Simulated critical clusters at the nucleation barrier's apex.
Main Results:
- Critical cluster size decreases from ~8000 molecules (4 nm) to ~600 molecules (1.7 nm) as temperature drops from 15 K to 35 K below melting.
- Calculated ice-water interfacial free energy of 29(3) mN/m, consistent with experimental data.
- Simulated nucleation rates align with experimental measurements, particularly at lower temperatures.
Conclusions:
- Homogeneous ice nucleation rates become exceedingly slow at temperatures above 20 K below melting.
- Predicts that all water freezing above this temperature threshold must occur through heterogeneous nucleation.
- The findings reconcile simulation results with experimental observations for water's freezing behavior.
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