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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
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.
- 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.
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