Comparison of the structure of harmonic aqueous glasses and liquid water

Glassy structures of water were generated by rapidly quenching configurations of 64 and 343 molecules of liquid water; and the potential energy was then expanded through quadratic order around local minima generated in this way, and the properties of the resulting harmonic system were calculated. Th...

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Bibliographic Details
Published in:The Journal of chemical physics 1987-11, Vol.87 (10), p.6070-6077
Main Authors: Pohorille, Andrew, Wilson, Michael A., Pratt, Lawrence R., Laviolette, Randall A., Macelroy, Robert D.
Format: Article
Language:English
Subjects:
Computer Simulation
Condensed matter: structure, mechanical and thermal properties
Disordered solids
Exact sciences and technology
Glass
Hydrogen
Ice
Inorganic And Physical Chemistry
Models, Theoretical
Molecular Structure
Oxygen
Physics
Space life sciences
Structure of solids and liquids
crystallography
Thermodynamics
Water - chemistry
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Summary:Glassy structures of water were generated by rapidly quenching configurations of 64 and 343 molecules of liquid water; and the potential energy was then expanded through quadratic order around local minima generated in this way, and the properties of the resulting harmonic system were calculated. The results obtained were used to test the degree to which the structure of liquid water is similar to that of a harmonic aqueous glass. The radial distribution functions for the glass were found to be remarkably similar to those of the liquid. Translational modes were found to be almost entirely responsible for the broadening of the oxygen-oxygen radial distribution function of the quenched configuration, and also primarily responsible for the broadening of other radial distribution functions.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.453481