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Related Experiment Videos

Molecular simulation of cross-nucleation between polymorphs.

Caroline Desgranges1, Jerome Delhommelle

  • 1Department of Chemical Engineering, University of South Carolina, 301 Main Street South, Columbia, South Carolina 29201, USA.

The Journal of Physical Chemistry. B
|January 25, 2007
PubMed
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This study models cross-nucleation, where one crystal polymorph nucleates another. Simulations show both stable and metastable polymorphs can nucleate each other, agreeing with experimental findings.

Area of Science:

  • Materials Science
  • Chemical Physics
  • Computational Chemistry

Background:

  • Crystallization can involve one polymorph nucleating another, a process termed cross-nucleation.
  • Experimental evidence suggests cross-nucleation is equally likely between stable and metastable polymorphs.

Purpose of the Study:

  • To model and understand the phenomenon of cross-nucleation using molecular dynamics simulations.
  • To investigate the successive nucleation of hexagonal close-packed (hcp) and face-centered cubic (fcc) polymorphs.

Main Methods:

  • Molecular dynamics simulations of a Lennard-Jones liquid cooled below its melting temperature.
  • Analysis of crystal growth and polymorph formation during simulated crystallization.
  • Extension of findings to seeded crystallization scenarios using a stable fcc crystal seed.

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Main Results:

  • Observed successive cross-nucleation between metastable hcp and stable fcc polymorphs.
  • Demonstrated that growth proceeds via hcp on fcc and fcc on hcp nucleation.
  • Confirmed cross-nucleation occurs in seeded growth from an fcc crystal.

Conclusions:

  • Molecular dynamics simulations support experimental observations of bidirectional cross-nucleation.
  • Cross-nucleation is a key mechanism in the crystallization of polymorphs, even from a stable seed.
  • Findings advance understanding of crystal structure evolution and polymorph control.