Transient Polymorphism in NaCl

Federico Giberti*, Gareth A. Tribello, Michele Parrinello

*Corresponding author for this work

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2526-2530
Number of pages5
JournalJournal of chemical theory and computation
Volume9
Issue number6
Early online date30 Apr 2013
DOIs
Publication statusPublished - 11 Jun 2013

Keywords

  • MOLECULAR-DYNAMICS
  • CALCIUM-CARBONATE
  • NUCLEATION
  • SIMULATION
  • DENSITY
  • SOLVATION
  • CLUSTERS
  • EPITAXY
  • GROMACS

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications

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