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Realistic phase diagram of water from “first principles” data-driven quantum simulations

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  • Sigbjørn Løland Bore

    (University of California, San Diego)

  • Francesco Paesani

    (University of California, San Diego
    University of California San Diego
    University of California San Diego
    University of California San Diego)

Abstract

Since the experimental characterization of the low-pressure region of water’s phase diagram in the early 1900s, scientists have been on a quest to understand the thermodynamic stability of ice polymorphs on the molecular level. In this study, we demonstrate that combining the MB-pol data-driven many-body potential for water, which was rigorously derived from “first principles” and exhibits chemical accuracy, with advanced enhanced-sampling algorithms, which correctly describe the quantum nature of molecular motion and thermodynamic equilibria, enables computer simulations of water’s phase diagram with an unprecedented level of realism. Besides providing fundamental insights into how enthalpic, entropic, and nuclear quantum effects shape the free-energy landscape of water, we demonstrate that recent progress in “first principles” data-driven simulations, which rigorously encode many-body molecular interactions, has opened the door to realistic computational studies of complex molecular systems, bridging the gap between experiments and simulations.

Suggested Citation

  • Sigbjørn Løland Bore & Francesco Paesani, 2023. "Realistic phase diagram of water from “first principles” data-driven quantum simulations," Nature Communications, Nature, vol. 14(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-38855-1
    DOI: 10.1038/s41467-023-38855-1
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    References listed on IDEAS

    as
    1. Aleks Reinhardt & Bingqing Cheng, 2021. "Quantum-mechanical exploration of the phase diagram of water," Nature Communications, Nature, vol. 12(1), pages 1-7, December.
    2. Tobias M. Gasser & Alexander V. Thoeny & A. Dominic Fortes & Thomas Loerting, 2021. "Structural characterization of ice XIX as the second polymorph related to ice VI," Nature Communications, Nature, vol. 12(1), pages 1-10, December.
    3. Marius Millot & Federica Coppari & J. Ryan Rygg & Antonio Correa Barrios & Sebastien Hamel & Damian C. Swift & Jon H. Eggert, 2019. "Nanosecond X-ray diffraction of shock-compressed superionic water ice," Nature, Nature, vol. 569(7755), pages 251-255, May.
    4. Tobias M. Gasser & Alexander V. Thoeny & A. Dominic Fortes & Thomas Loerting, 2021. "Publisher Correction: Structural characterization of ice XIX as the second polymorph related to ice VI," Nature Communications, Nature, vol. 12(1), pages 1-1, December.
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