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Observation of nuclear quantum effects and hydrogen bond symmetrisation in high pressure ice

Author

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  • Thomas Meier

    (Bayerisches Geoinstitut, Bayreuth University)

  • Sylvain Petitgirard

    (Bayerisches Geoinstitut, Bayreuth University)

  • Saiana Khandarkhaeva

    (Bayerisches Geoinstitut, Bayreuth University)

  • Leonid Dubrovinsky

    (Bayerisches Geoinstitut, Bayreuth University)

Abstract

Hydrogen bond symmetrisations in H-bonded systems triggered by pressure-induced nuclear quantum effects (NQEs) is a long-known concept but experimental evidence in high-pressure ices has remained elusive with conventional methods. Theoretical works predicted quantum-mechanical tunneling of protons within water ices to occur at pressures above 30 GPa, and the H-bond symmetrisation transition to occur above 60 GPa. Here we used 1H-NMR on high-pressure ice up to 97 GPa, and demonstrate that NQEs govern the behavior of the hydrogen bonded protons in ice VII already at significantly lower pressures than previously expected. A pronounced tunneling mode was found to be present up to the highest pressures of 97 GPa, well into the stability field of ice X, where NQEs are not anticipated in a fully symmetrised H-bond network. We found two distinct transitions in the NMR shift data at about 20 GPa and 75 GPa attributed to the step-wise symmetrisation of the H-bond.

Suggested Citation

  • Thomas Meier & Sylvain Petitgirard & Saiana Khandarkhaeva & Leonid Dubrovinsky, 2018. "Observation of nuclear quantum effects and hydrogen bond symmetrisation in high pressure ice," Nature Communications, Nature, vol. 9(1), pages 1-7, December.
    • Handle: RePEc:nat:natcom:v:9:y:2018:i:1:d:10.1038_s41467-018-05164-x
    DOI: 10.1038/s41467-018-05164-x
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    Cited by:

    1. Kazuki Komatsu & Takanori Hattori & Stefan Klotz & Shinichi Machida & Keishiro Yamashita & Hayate Ito & Hiroki Kobayashi & Tetsuo Irifune & Toru Shinmei & Asami Sano-Furukawa & Hiroyuki Kagi, 2024. "Hydrogen bond symmetrisation in D2O ice observed by neutron diffraction," Nature Communications, Nature, vol. 15(1), pages 1-7, December.
    2. Thomas Meier & Florian Trybel & Saiana Khandarkhaeva & Dominique Laniel & Takayuki Ishii & Alena Aslandukova & Natalia Dubrovinskaia & Leonid Dubrovinsky, 2022. "Structural independence of hydrogen-bond symmetrisation dynamics at extreme pressure conditions," Nature Communications, Nature, vol. 13(1), pages 1-8, December.
    3. Mengqi Wang & Yu Wang & Zhixian Liu & Ganyu Xu & Bo Yang & Pei Yu & Haoyu Sun & Xiangyu Ye & Jingwei Zhou & Alexander F. Goncharov & Ya Wang & Jiangfeng Du, 2024. "Imaging magnetic transition of magnetite to megabar pressures using quantum sensors in diamond anvil cell," Nature Communications, Nature, vol. 15(1), pages 1-8, December.
    4. Yunhua Fu & Renbiao Tao & Lifei Zhang & Shijie Li & Ya-Nan Yang & Dehan Shen & Zilong Wang & Thomas Meier, 2024. "Trace element detection in anhydrous minerals by micro-scale quantitative nuclear magnetic resonance spectroscopy," Nature Communications, Nature, vol. 15(1), pages 1-10, December.

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