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A Microfluidic Approach for the Study of Ice and Clathrate Hydrate Crystallization

A Microfluidic Approach for the Study of Ice and Clathrate Hydrate Crystallization

Published on: August 18, 2022

Is it cubic? Ice crystallization from deeply supercooled water.

Emily B Moore¹, Valeria Molinero

¹Department of Chemistry, University of Utah, Salt Lake City, UT 84112-0850, USA.

Physical Chemistry Chemical Physics : PCCP

|October 20, 2011

Summary

Crystallization of ice below 200 K produces faulty cubic ice, not hexagonal. Molecular dynamics simulations reveal a 2:1 ratio of cubic to hexagonal ice layers, explaining experimental diffraction patterns and challenging thermodynamic origins for cubic ice formation.

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Area of Science:

Materials Science
Physical Chemistry
Atmospheric Science

Background:

Ice crystallization below 200 K yields diffraction patterns resembling cubic ice, deviating from the stable hexagonal polymorph.
The formation and structure of this "faulty" cubic ice, prevalent in atmospheric conditions, remain poorly understood.

Purpose of the Study:

To investigate the crystallization of water at 180 K using molecular dynamics simulations.
To elucidate the development of cubic and hexagonal ice features during nucleation, growth, and consolidation.

Main Methods:

Large-scale molecular dynamics simulations.
Utilized the mW water model for simulations.
Analyzed ice nucleation, growth, and consolidation into nanometer-scale crystallites.

Main Results:

Simulations at 180 K show ice containing cubic and hexagonal layers in an approximate 2:1 ratio.
Hexagonal ice stacks are predominantly short (1-2 layers) and irregular.
Despite a significant hexagonal fraction, diffraction patterns closely match cubic ice, consistent with experimental observations.
Cubic ice preference is evident even in critical nuclei (approx. 10 water molecules).

Conclusions:

The observed diffraction patterns of low-temperature ice are explained by the mixture of cubic and hexagonal layers.
Cubic ice enrichment in small nuclei is not driven by thermodynamic stability.
This finding offers insights into ice formation in atmospheric and astrophysical environments.