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The collective burst mechanism of angular jumps in liquid water

Author

Listed:
  • Adu Offei-Danso

    (The Abdus Salam International Centre for Theoretical Physics
    International School for Advanced Studies (SISSA))

  • Uriel N. Morzan

    (The Abdus Salam International Centre for Theoretical Physics)

  • Alex Rodriguez

    (The Abdus Salam International Centre for Theoretical Physics
    Università degli Studi di Trieste)

  • Ali Hassanali

    (The Abdus Salam International Centre for Theoretical Physics)

  • Asja Jelic

    (The Abdus Salam International Centre for Theoretical Physics)

Abstract

Understanding the microscopic origins of collective reorientational motions in aqueous systems requires techniques that allow us to reach beyond our chemical imagination. Herein, we elucidate a mechanism using a protocol that automatically detects abrupt motions in reorientational dynamics, showing that large angular jumps in liquid water involve highly cooperative orchestrated motions. Our automatized detection of angular fluctuations, unravels a heterogeneity in the type of angular jumps occurring concertedly in the system. We show that large orientational motions require a highly collective dynamical process involving correlated motion of many water molecules in the hydrogen-bond network that form spatially connected clusters going beyond the local angular jump mechanism. This phenomenon is rooted in the collective fluctuations of the network topology which results in the creation of defects in waves on the THz timescale. The mechanism we propose involves a cascade of hydrogen-bond fluctuations underlying angular jumps and provides new insights into the current localized picture of angular jumps, and its wide use in the interpretations of numerous spectroscopies as well in reorientational dynamics of water near biological and inorganic systems. The role of finite size effects, as well as of the chosen water model, on the collective reorientation is also elucidated.

Suggested Citation

  • Adu Offei-Danso & Uriel N. Morzan & Alex Rodriguez & Ali Hassanali & Asja Jelic, 2023. "The collective burst mechanism of angular jumps in liquid water," Nature Communications, Nature, vol. 14(1), pages 1-11, December.
  • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-37069-9
    DOI: 10.1038/s41467-023-37069-9
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    References listed on IDEAS

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    1. David Chandler, 2005. "Interfaces and the driving force of hydrophobic assembly," Nature, Nature, vol. 437(7059), pages 640-647, September.
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