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Related Experiment Video

Updated: May 11, 2026

High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water
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Water nanodroplets: predictions of five model potentials.

Sergey Kazachenko1, Ajit J Thakkar

  • 1Department of Chemistry, University of New Brunswick, Fredericton, New Brunswick E3B 5A3, Canada.

The Journal of Chemical Physics
|May 24, 2013
PubMed
Summary

Global minima for five water cluster models reveal a stable n=51 cluster structure. Cage clusters (n>37) exhibit structured inner cores with diverse motifs like rings and coils.

Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Physical Chemistry

Background:

  • Understanding water cluster structures is crucial for modeling bulk water properties.
  • Accurate intermolecular potentials are essential for reliable simulations of water systems.

Purpose of the Study:

  • To determine the global minimum energy structures for water clusters (H2O)n up to n=55.
  • To compare the performance of different intermolecular potential energy models.

Main Methods:

  • Global energy minimization using five distinct potential models: TIP4P, TIP4P-Ew, TIP4P/2005, TTM2.1-F, and AMOEBA.
  • Analysis of cluster structures, focusing on stability and internal organization.

Main Results:

  • All five models predict an exceptionally stable and consistent structure for the n=51 water cluster.

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  • For clusters with n > 37, a structured inner core emerges, featuring periplanar rings, branched rings, and coil motifs.

    • Conclusions:

    • The study highlights the convergence of different potential models for specific water cluster sizes.
    • The identified structural motifs provide insights into the self-assembly and organization of water molecules in clusters.