期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 9, 期 6, 页码 2526-2530出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct4002027
关键词
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资金
- Swiss National Science Foundation
- European Union [ERC-2009-AdG-247075]
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.
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