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Published on: September 27, 2017
Microscopic structural descriptor of liquid water.
1Department of Fundamental Engineering, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan.
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.
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.

