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Navigating at Will on the Water Phase Diagram
S Pipolo1, M Salanne2, G Ferlat1
1Sorbonne Universités, UPMC Université Paris 06, CNRS UMR 7590, IRD UMR 206, MNHN, IMPMC, F-75005 Paris, France.
Physical Review Letters
|December 30, 2017
Summary
Researchers developed a new method using generalized coordinates to track water
Area of Science:
- Physical Chemistry
- Materials Science
- Computational Chemistry
Background:
- Water exhibits complex polymorphism with unconfirmed features.
- Understanding water's phase transitions is crucial for various scientific disciplines.
Purpose of the Study:
- To systematically track transitions among water's liquid, amorphous, and crystalline forms.
- To investigate crystal nucleation above and below the melting point.
Main Methods:
- Utilized a novel space of generalized coordinates to capture topological changes.
- Employed molecular dynamics and enhanced sampling/free energy calculation techniques.
Main Results:
- Successfully tracked transitions across the entire phase diagram of water.
- Observed nucleation of crystals in various conditions.
Conclusions:
- The generalized coordinate approach provides a systematic way to study phase transitions.
- This method is applicable to diverse materials and structural phase transitions.
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