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12:11
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
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Clusters of coarse-grained water molecules.
James D Farrell1, David J Wales
1University Chemical Laboratories , Lensfield Road, Cambridge CB2 1EW, United Kingdom.
The Journal of Physical Chemistry. A
|March 1, 2014
Summary
This study optimized molecular cluster structures using a coarse-grained water model. The basin-hopping method identified global minima, revealing insights into cluster-phase relationships despite model limitations.
Area of Science:
- Computational chemistry
- Materials science
- Statistical mechanics
Background:
- Global optimization of molecular clusters is challenging due to coupled degrees of freedom.
- Coarse-grained potentials simplify complex intermolecular interactions while preserving key features.
Purpose of the Study:
- To locate global minima for coarse-grained water clusters using a basin-hopping algorithm.
- To analyze structural trends and relationships between cluster and bulk phases.
Main Methods:
- Employed a basin-hopping algorithm for global optimization.
- Utilized a coarse-grained monatomic water potential.
- Applied graph theory to characterize cluster structures for sizes 3 ≤ N ≤ 55.
Main Results:
- Identified putative global minima for water clusters.
- Observed patchy agreement with atomistic and experimental data.
- Attributed discrepancies to a tetrahedral bias in the three-body potential, leading to premature bulk-like structures.
Conclusions:
- The coarse-grained model provides insights into cluster-phase relationships despite limitations.
- The study highlights the impact of potential form on cluster structure and dynamics.
- Further refinement of water models is suggested for improved accuracy.
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