Literature DB >> 26583849

Transient Polymorphism in NaCl.

Federico Giberti1,2, Gareth A Tribello1,2,3, Michele Parrinello1,2.   

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.

Entities:  

Year:  2013        PMID: 26583849     DOI: 10.1021/ct4002027

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN: 1549-9618            Impact factor:   6.006


  6 in total

1.  Crystal nucleation: Zeroing in on ice.

Authors:  Ben Slater; David Quigley
Journal:  Nat Mater       Date:  2014-07       Impact factor: 43.841

2.  Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations.

Authors:  Gabriele C Sosso; Ji Chen; Stephen J Cox; Martin Fitzner; Philipp Pedevilla; Andrea Zen; Angelos Michaelides
Journal:  Chem Rev       Date:  2016-05-26       Impact factor: 60.622

3.  Molecular-dynamics simulations of urea nucleation from aqueous solution.

Authors:  Matteo Salvalaglio; Claudio Perego; Federico Giberti; Marco Mazzotti; Michele Parrinello
Journal:  Proc Natl Acad Sci U S A       Date:  2014-12-09       Impact factor: 11.205

Review 4.  Metadynamics studies of crystal nucleation.

Authors:  Federico Giberti; Matteo Salvalaglio; Michele Parrinello
Journal:  IUCrJ       Date:  2015-02-10       Impact factor: 4.769

5.  Evidence of multi-step nucleation leading to various crystallization pathways from an Fe-O-Al melt.

Authors:  G C Wang; Q Wang; S L Li; X G Ai; C G Fan
Journal:  Sci Rep       Date:  2014-05-28       Impact factor: 4.379

6.  Size-dependent thermodynamic structural selection in colloidal crystallization.

Authors:  Evan Pretti; Hasan Zerze; Minseok Song; Yajun Ding; Runfang Mao; Jeetain Mittal
Journal:  Sci Adv       Date:  2019-09-13       Impact factor: 14.136

  6 in total

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