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Phase Diagram of Water from Computer Simulation
Abstract
The phase diagram of water as obtained from computer simulations is presented for the first time for two of the most popular models of water, TIP4P and SPC/E. This Letter shows that the prediction of the phase diagram is an extremely stringent test for any water potential function, and that it may be useful in developing improved potentials. The TIP4P model provides a qualitatively correct description of the phase diagram, unlike the SPC/E model which fails in this purpose. New behavior not yet observed experimentally is predicted by the simulations: the existence of metastable reentrant behavior in the melting curves of the low density ices (I,III,V) such that it could be possible to transform them into amorphous phases by adequate changes in pressure.
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Cited by
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Zhao, F., Guo, Y., Zhou, X., Shi, W., & Yu, G. (2020) · Nature Reviews Materials · doi:10.1038/s41578-020-0182-4 · Cited by 1,541
Simulating water with rigid non-polarizable models: a general perspective
Vega, C., & Abascal, J. L. F. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp22168j · Cited by 991
Self-citationHow Water’s Properties Are Encoded in Its Molecular Structure and Energies
Brini, E., Fennell, C. J., Fernandez-Serra, M., Hribar-Lee, B., Lukšič, M., & Dill, K. A. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00259 · Cited by 518
Homogeneous Ice Nucleation at Moderate Supercooling from Molecular Simulation
Sanz, E., Vega, C., Espinosa, J. R., Caballero-Bernal, R., Abascal, J. L. F., & Valeriani, C. (2013) · Journal of the American Chemical Society · doi:10.1021/ja4028814 · Cited by 334
Self-citationGiovambattista, N., Rossky, P. J., & Debenedetti, P. G. (2012) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-032811-112007 · Cited by 149
Metadata
- Authors
- Sanz, E., Vega, C., Abascal, J. L. F., & MacDowell, L. G.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2004-06-22
- Volume
- 92
- Issue
- 25
- Pages
- 255701-255701
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2068995897
- Cited by
- 310
- References
- 0
- FWCI
- 16.77
- Type
- journal article
- Language
- en
- Open access
- closed
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- Sanz, E., Vega, C., Abascal, J. L. F., & MacDowell, L. G. (2004). Phase Diagram of Water from Computer Simulation. Physical Review Letters. https://doi.org/10.1103/physrevlett.92.255701
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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