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Updated: Aug 14, 2026
08:01
A Microfluidic Approach for the Study of Ice and Clathrate Hydrate Crystallization
Published on: August 18, 2022
The low-temperature proton-ordered phases of ice predicted by ab initio methods
1School of Physical and Mathematical Sciences, Nanyang Technological University, 1 Nanyang Walk, Singapore, 637616, Singapore. jlkuo@ntu.edu.sg
Physical Chemistry Chemical Physics : PCCP
|December 17, 2005
Summary
This study investigates proton-ordered water ice phases using first-principles calculations. The validated method provides new structural insights for proton-ordered ice-III and ice-VI, aiding experimental interpretation.
Area of Science:
- Condensed matter physics
- Materials science
- Computational chemistry
Background:
- Water ice exists in various crystalline forms with different proton arrangements.
- Proton ordering in low-temperature ice phases remains a key area of research.
- Experimental data for some ordered ice phases is limited.
Purpose of the Study:
- To computationally determine the proton-ordered structures of ice-Ih, ice-III, ice-VI, and ice-VII.
- To validate the computational methodology against experimental data.
- To provide reference structures for experimentally challenging ice phases.
Main Methods:
- First-principles calculations based on density functional theory.
- Graph enumeration technique for exploring proton configurations.
- Validation using experimental data for ice-Ih/ice-XI and ice-VII/ice-VIII transitions.
Main Results:
- The methodology accurately reproduces experimental features for known ice transitions.
- Calculated structures for proton-ordered ice-III and ice-VI are presented.
- The findings offer an independent reference for these ice phases.
Conclusions:
- The computational approach is reliable for studying proton ordering in water ice.
- The results provide crucial structural information for ice-III and ice-VI.
- This work aids in interpreting experimental observations and guiding future research.
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