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Updated: Sep 22, 2025
10:52
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
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Water Diffusion Proceeds via a Hydrogen-Bond Jump Exchange Mechanism
Axel Gomez1, Zeke A Piskulich2, Ward H Thompson2
1PASTEUR, Department of Chemistry, École normale supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris, France.
The Journal of Physical Chemistry Letters
|May 23, 2022
Summary
Understanding water diffusion is crucial for many fields. This study reveals how hydrogen-bond rearrangements drive water molecule movement, providing a unified framework for its dynamics.
Area of Science:
- Physical Chemistry
- Biophysics
- Materials Science
Background:
- Water self-diffusion is vital in biochemistry, medical imaging, materials science, and engineering.
- The precise molecular mechanism and the role of hydrogen-bond network rearrangements in water diffusion remain unclear.
Purpose of the Study:
- To elucidate the molecular mechanism of water diffusion.
- To establish a quantitative link between the diffusion coefficient and hydrogen-bond dynamics.
- To identify factors influencing the energetic barrier of water diffusion.
Main Methods:
- Utilizing molecular dynamics simulations.
- Employing analytic modeling.
- Connecting simulation data with theoretical frameworks.
Main Results:
- Established a quantitative relationship between water diffusion coefficient and hydrogen-bond jump exchanges.
- Identified key features determining the energetic barrier for diffusion.
- Developed a unified framework explaining coupled translational, rotational, and hydrogen-bond dynamics.
Conclusions:
- The study provides a unified framework for understanding liquid water dynamics.
- Explains differing temperature dependencies of various water dynamics despite shared origins in hydrogen-bond exchange.
- Discusses implications for supercooled water and water transport in complex systems (ionic, biological, confined).
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