DOI: 10.1073/pnas.1309042110. Liquid–liquid transition in supercooled water suggested by microsecond simulations

Liquid–liquid transition in supercooled water suggested by microsecond simulations

10.1073/pnas.1309042110

Crossref journal-article

Proceedings of the National Academy of Sciences

Proceedings of the National Academy of Sciences (341)

Abstract

The putative liquid–liquid phase transition in supercooled water has been used to explain many anomalous behaviors of water. However, no direct experimental verification of such a phase transition has been accomplished, and theoretical studies from different simulations contradict each other. We investigated the putative liquid–liquid phase transition using the Water potential from Adaptive Force Matching for Ice and Liquid (WAIL). The simulation reveals a first-order phase transition in the supercooled regime with the critical point at ∼207 K and 50 MPa. Normal water is high-density liquid (HDL). Low-density liquid (LDL) emerges at lower temperatures. The LDL phase has a density only slightly larger than that of the ice-Ih and shows more long-range order than HDL. However, the transformation from LDL to HDL is spontaneous across the first-order phase transition line, suggesting the LDL configuration is not poorly formed nanocrystalline ice. It has been demonstrated in the past that the WAIL potential provides reliable predictions of water properties such as melting temperature and temperature of maximum density. Compared with other simple water potentials, WAIL is not biased by fitting to experimental properties, and simulation with this potential reflects the prediction of a high-quality first-principle potential energy surface.

Bibliography

Li, Y., Li, J., & Wang, F. (2013). Liquidâliquid transition in supercooled water suggested by microsecond simulations. Proceedings of the National Academy of Sciences, 110(30), 12209â12212.

Authors 3

Yaping Li (first)
Jicun Li (additional)
Feng Wang (additional)

References 32 Referenced 75

10.1038/35003143
10.1103/PhysRevLett.79.2474
10.1088/0953-8984/2/42/019
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F Sciortino, PH Poole, U Essmann, HE Stanley, Line of compressibility maxima in the phase diagram of supercooled water. Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics 55, 727–737 (1997). / Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics / Line of compressibility maxima in the phase diagram of supercooled water by Sciortino F (1997)
10.1063/1.4769126
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Dates

Type	When
Created	12 years, 1 month ago (July 8, 2013, 10:49 p.m.)
Deposited	3 years, 4 months ago (April 15, 2022, 10:55 p.m.)
Indexed	4 days, 20 hours ago (Aug. 29, 2025, 6:48 a.m.)
Issued	12 years, 1 month ago (July 8, 2013)
Published	12 years, 1 month ago (July 8, 2013)
Published Online	12 years, 1 month ago (July 8, 2013)
Published Print	12 years, 1 month ago (July 23, 2013)

Funders 0

None

BibTeX

@article{Li_2013, title={Liquid–liquid transition in supercooled water suggested by microsecond simulations}, volume={110}, ISSN={1091-6490}, url={http://dx.doi.org/10.1073/pnas.1309042110}, DOI={10.1073/pnas.1309042110}, number={30}, journal={Proceedings of the National Academy of Sciences}, publisher={Proceedings of the National Academy of Sciences}, author={Li, Yaping and Li, Jicun and Wang, Feng}, year={2013}, month=jul, pages={12209–12212} }

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