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Related Experiment Video

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In Vitro Analysis of PDZ-dependent CFTR Macromolecular Signaling Complexes

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Published on: August 13, 2012

Insights into the molecular mechanism underlying polymorph selection.

Caroline Desgranges¹, Jerome Delhommelle

¹Department of Chemical Engineering, University of South Carolina, Columbia, South Carolina 29201, USA.

Journal of the American Chemical Society

|November 23, 2006

Summary

Molecular simulations reveal that crystallization kinetics, not just stability, dictate polymorph selection in colloidal suspensions. Complex growth mechanisms involve metastable phases converting to the stable structure.

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Area of Science:

Colloidal science
Materials science
Crystallization

Background:

Polymorph selection is crucial in crystallization processes.
Charge-stabilized colloidal suspensions offer a model system for studying crystallization.
Understanding the interplay between thermodynamics and kinetics is essential.

Purpose of the Study:

To investigate polymorph selection during colloidal crystallization using molecular simulations.
To explore the influence of crystallization conditions on polymorph stability.
To elucidate the kinetic mechanisms governing crystal growth.

Main Methods:

Utilized molecular simulations to model the crystallization of charge-stabilized colloidal suspensions.
Manipulated crystallization conditions to alter polymorph stability.
Analyzed nucleation and growth mechanisms at the molecular level.

Main Results:

Demonstrated the ability to invert polymorph stability by modifying crystallization conditions.
Observed that kinetics significantly impact both nucleation and growth.
Identified a complex growth mechanism involving cross-nucleation of a metastable polymorph followed by conversion to the stable form.

Conclusions:

Kinetics play a dominant role in polymorph selection, even when thermodynamic stability is inverted.
Crystal growth is not always direct but can involve intermediate metastable phases.
Molecular simulations provide critical insights into complex crystallization pathways.