Liquid-Liquid Transition in Water from First Principles
Abstract
A long-standing question in water research is the possibility that supercooled liquid water can undergo a liquid-liquid phase transition (LLT) into high- and low-density liquids. Here, we used several complementary molecular simulation techniques to evaluate the possibility of an LLT in an ab initio neural network model of water trained on density functional theory calculations with the SCAN exchange correlation functional. We conclusively show the existence of a first-order LLT and an associated critical point in the SCAN description of water, representing the first definitive computational evidence for an LLT in water from first principles.
- Authors:
-
[1];
[2];
[2];
[2];
[2]
- Princeton Univ., NJ (United States); Georgia Institute of Technology, Atlanta, GA (United States)
- Princeton Univ., NJ (United States)
- Publication Date:
- Research Org.:
- Princeton Univ., NJ (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1905238
- Alternate Identifier(s):
- OSTI ID: 1994527
- Grant/Contract Number:
- SC0019394
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 129; Journal Issue: 25; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Gartner, Thomas E., Piaggi, Pablo M., Car, Roberto, Panagiotopoulos, Athanassios Z., and Debenedetti, Pablo G. Liquid-Liquid Transition in Water from First Principles. United States: N. p., 2022.
Web. doi:10.1103/physrevlett.129.255702.
Gartner, Thomas E., Piaggi, Pablo M., Car, Roberto, Panagiotopoulos, Athanassios Z., & Debenedetti, Pablo G. Liquid-Liquid Transition in Water from First Principles. United States. https://doi.org/10.1103/physrevlett.129.255702
Gartner, Thomas E., Piaggi, Pablo M., Car, Roberto, Panagiotopoulos, Athanassios Z., and Debenedetti, Pablo G. Thu .
"Liquid-Liquid Transition in Water from First Principles". United States. https://doi.org/10.1103/physrevlett.129.255702. https://www.osti.gov/servlets/purl/1905238.
@article{osti_1905238,
title = {Liquid-Liquid Transition in Water from First Principles},
author = {Gartner, Thomas E. and Piaggi, Pablo M. and Car, Roberto and Panagiotopoulos, Athanassios Z. and Debenedetti, Pablo G.},
abstractNote = {A long-standing question in water research is the possibility that supercooled liquid water can undergo a liquid-liquid phase transition (LLT) into high- and low-density liquids. Here, we used several complementary molecular simulation techniques to evaluate the possibility of an LLT in an ab initio neural network model of water trained on density functional theory calculations with the SCAN exchange correlation functional. We conclusively show the existence of a first-order LLT and an associated critical point in the SCAN description of water, representing the first definitive computational evidence for an LLT in water from first principles.},
doi = {10.1103/physrevlett.129.255702},
journal = {Physical Review Letters},
number = 25,
volume = 129,
place = {United States},
year = {Thu Dec 15 00:00:00 EST 2022},
month = {Thu Dec 15 00:00:00 EST 2022}
}
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