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Nuclear Quantum Effects in Neutral Water Clusters at Finite Temperature: Structural Evolution from Two to Three
Mengxu Li1,2, Jiale Kong1, Pengju Wang3
1School of Physics, Dalian University of Technology, Dalian 116024, China.
The Journal of Physical Chemistry Letters
|March 17, 2025
Summary
Nuclear quantum effects significantly influence water cluster structures, aiding transitions from 2D to 3D configurations and revealing new pathways in hexamers. These findings are crucial for understanding bulk water behavior.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Materials Science
Background:
- Bulk water's structure is complex due to its hydrogen bond network and dynamics.
- Neutral water clusters are essential models for understanding liquid water's behavior.
- Investigating water clusters provides insights into intermolecular interactions.
Purpose of the Study:
- To explore the impact of nuclear quantum effects (NQEs) on neutral water cluster structures.
- To analyze the structural evolution of (H2O)n clusters (n=2-10).
- To elucidate the role of NQEs in condensed-phase water properties.
Main Methods:
- Utilized state-of-the-art quantum simulations.
- Employed a many-body potential specifically for water.
- Simulated neutral water clusters ranging from dimers to decamers.
Main Results:
- NQEs substantially promote the 2D to 3D structural transition in water pentamers.
- The population of 3D isomers is influenced by thermal fluctuations and NQEs.
- A novel low-energy pathway from prism to book structures in hexamers, via a cage-like intermediate, was discovered and is absent in classical simulations.
Conclusions:
- NQEs play a critical role in the structural evolution of water clusters.
- Quantum simulations offer a theoretical basis for studying condensed-phase water.
- Understanding water clusters is fundamental to comprehending bulk water properties.
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