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Bond-valence constraints on liquid water structure.
Barry R Bickmore1, Kevin M Rosso, I David Brown
1Department of Geological Sciences, Brigham Young University, Provo, Utah 84097, USA. barry_bickmore@byu.edu
The Journal of Physical Chemistry. A
|February 10, 2009
Summary
The standard distorted tetrahedral model of liquid water is supported by new research. Simulations adhering to the bond-valence model and experimental data favor this structure over rings-and-chains models.
Area of Science:
- Physical Chemistry
- Computational Materials Science
- Condensed Matter Physics
Background:
- Ongoing debate regarding the molecular structure of liquid water.
- Contrasting models: standard distorted tetrahedral coordination versus "rings-and-chains" structures.
- Limitations of current molecular dynamics (MD) simulations in fully reproducing water's anomalous properties.
Purpose of the Study:
- To evaluate the validity of different liquid water models using the bond-valence model.
- To test adherence of MD simulations to the valence sum rule and experimental radial distribution functions (RDF).
- To provide evidence supporting or refuting the standard distorted tetrahedral model of liquid water.
Main Methods:
- Utilized ab initio MD simulations of ice, water, and aqueous species.
- Applied the bond-valence model, specifically the valence sum rule, as a validation criterion.
- Tested various popular potential models for water against the valence sum rule and experimental O-O RDF.
Main Results:
- Ab initio MD simulations confirm the valence sum rule holds for both solid and liquid water.
- Most tested MD potentials fail to satisfy both the valence sum rule and experimental O-O RDF.
- TIP4P, TIP4P/2005, and TIP5P models successfully meet both criteria; "rings-and-chains" models do not.
Conclusions:
- The valence sum rule is applicable to simulated liquid water structures, indicating similarities with solids.
- Simulated O-H...O geometries and valence sum distributions are consistent between ice and liquid water.
- Strong evidence supports the standard distorted tetrahedral model for liquid water structure.
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