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Related Experiment Video

Updated: Feb 12, 2026

In Situ Characterization of Boehmite Particles in Water Using Liquid SEM
11:59

In Situ Characterization of Boehmite Particles in Water Using Liquid SEM

Published on: September 27, 2017

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Microscopic structural descriptor of liquid water.

Rui Shi1, Hajime Tanaka1

  • 1Department of Fundamental Engineering, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan.

The Journal of Chemical Physics
|April 2, 2018
PubMed
Summary
This summary is machine-generated.

A new descriptor, zeta (ζ), accurately captures local structural order in liquid water, unlike older methods. It considers hydrogen bonding, supporting the two-state model of water structures.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Understanding liquid water's microscopic structure is key to its unique properties.
  • Existing structural descriptors (LSI, d5) struggle with thermal fluctuations in liquids.
  • New descriptors are needed to accurately characterize water's local order.

Purpose of the Study:

  • Compare the performance of three structural descriptors: LSI, d5, and zeta (ζ).
  • Evaluate their ability to capture local structural order in TIP5P water, especially at high temperatures.
  • Highlight the role of hydrogen bonding in water structure characterization.

Main Methods:

  • Utilized the TIP5P water model for simulations.
  • Compared the efficacy of Local Structure Index (LSI), d5, and zeta (ζ) descriptors.
  • Analyzed descriptor performance under varying thermal conditions.

Main Results:

  • The zeta (ζ) descriptor accurately captures local structural ordering, unlike LSI and d5.
  • ζ's effectiveness is pronounced at high temperatures where thermal noise is significant.
  • ζ uniquely incorporates hydrogen bonding, crucial for detecting tetrahedral order in both oxygen and hydrogen atoms.

Conclusions:

  • The zeta (ζ) descriptor is superior for characterizing local order in liquid water.
  • Hydrogen bonding is essential for accurately describing water's structure.
  • Findings support the two-state model of water, viewing it as a mixture of ordered and disordered structures.