Journal article
Transient Polymorphism in NaCl.
- Giberti F Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland.
- Tribello GA Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland.
- Parrinello M Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland.
- 2015-11-20
Published in:
- Journal of chemical theory and computation. - 2013
English
We introduce a new collective variable (CV) that can be used to increase the frequency with which nucleation events are observed in biased atomistic simulations. This CV forces the ions to aggregate into clusters but does not force the ions to order themselves in a particular pattern. We perform metadynamics simulations using this CV in order to examine nucleation in a solution of sodium chloride and find that for small cluster sizes the usual bulk rocksalt structure is less stable than a structure that resembles wurtzite.
- Language
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- English
- Open access status
- closed
- Identifiers
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- DOI 10.1021/ct4002027
- PMID 26583849
- Persistent URL
- https://sonar.ch/global/documents/94988
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