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

Nature Communications
Thomas MeierLeonid S Dubrovinsky

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.

References

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Citations

Sep 24, 2020·The Journal of Chemical Physics·Yuji Adachi, Kenichiro Koga
Jan 3, 2020·The Review of Scientific Instruments·Thomas MeierLeonid Dubrovinsky
Mar 10, 2019·Nature Communications·Philip Dalladay-SimpsonRoss T Howie
Dec 12, 2020·Nature Communications·Thomas MeierLeonid Dubrovinsky
Mar 31, 2021·Proceedings of the National Academy of Sciences of the United States of America·Tomoaki Kimura, Motohiko Murakami
May 19, 2021·Proceedings of the National Academy of Sciences of the United States of America·Amberley D StephensGabriele S Kaminski Schierle
Oct 28, 2020·The Journal of Physical Chemistry Letters·Da ChenQing Jiang
Oct 27, 2021·Physical Chemistry Chemical Physics : PCCP·Zdenek Futera, Niall J English

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Methods Mentioned

BETA
NMR
X-ray
neutron diffraction
nuclear magnetic resonance

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