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Published on: January 15, 2014
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Free energy contributions and structural characterization of stacking disordered ices
Arpa Hudait1, Siwei Qiu, Laura Lupi
1Department of Chemistry, The University of Utah, 315 South 1400 East, Salt Lake City, Utah 84112-0850, USA. Valeria.Molinero@utah.edu.
Physical Chemistry Chemical Physics : PCCP
|March 18, 2016
Summary
Ice crystallization from supercooled water forms stacking disordered ices. Its structure and variability depend on growth temperature and interface dynamics, not just layer stacking.
Area of Science:
- Physical Chemistry
- Materials Science
- Geophysics
Background:
- Ice crystallization from supercooled water is crucial for atmospheric science, cryobiology, and astrophysics.
- Stacking disordered ices exhibit wide metastability, but their structural origins remain unclear.
Purpose of the Study:
- To elucidate the structural origin of metastability in stacking disordered ices.
- To characterize ice structure, defect thermodynamics, and kinetics-thermodynamics interplay using molecular dynamics.
Main Methods:
- Molecular dynamics simulations using the mW water model.
- Simulating ice growth from supercooled water at 210-270 K.
- Calculating free energy costs of defects and interfaces.
Main Results:
- Simulated ice shows stacking disorder with cubicity decreasing with growth temperature.
- Cubicity is determined by ice/liquid interface processes.
- Free energy cost of cubic layers in simulations aligns with experimental values.
Conclusions:
- Ice cubicity is governed by interface kinetics, influenced by growth temperature.
- Stacking disorder, line defects, and interfaces are key to predicting ice metastability and vapor pressure.
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