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Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation
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Fitzner, Martin, Sosso, Gabriele C., Pietrucci, Fabio, Pipolo, Silvio and Michaelides, Angelos (2017) Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation. Nature Communications, 8 . 2257 . doi:10.1038/s41467-017-02300-x ISSN 2041-1723.
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Official URL: http://doi.org/10.1038/s41467-017-02300-x
Abstract
Heterogeneous crystal nucleation is ubiquitous in nature and at the heart of many industrial applications. At the molecular scale, however, major gaps in understanding this phenomenon persist. Here we investigate through molecular dynamics simulations how the formation of precritical crystalline clusters is connected to the kinetics of nucleation. Considering heterogeneous water freezing as a prototypical scenario of practical relevance, we find that precritical fluctuations connote which crystalline polymorph will form. The emergence of metastable phases can thus be promoted by templating crystal faces characteristic of specific polymorphs. As a consequence, heterogeneous classical nucleation theory cannot describe our simulation results, because the different substrates lead to the formation of different ice polytypes. We discuss how the issue of polymorphism needs to be incorporated into analysis and comparison of heterogeneous and homogeneous nucleation. Our results will help to interpret and analyze the growing number of experiments and simulations dealing with crystal polymorph selection.
Item Type: | Journal Article | ||||||||||||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Nucleation., Condensed matter., Crystal growth., Crystals. | ||||||||||||||||||
Journal or Publication Title: | Nature Communications | ||||||||||||||||||
Publisher: | Nature Publishing Group | ||||||||||||||||||
ISSN: | 2041-1723 | ||||||||||||||||||
Official Date: | 22 December 2017 | ||||||||||||||||||
Dates: |
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Volume: | 8 | ||||||||||||||||||
Article Number: | 2257 | ||||||||||||||||||
DOI: | 10.1038/s41467-017-02300-x | ||||||||||||||||||
Status: | Peer Reviewed | ||||||||||||||||||
Publication Status: | Published | ||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||
Date of first compliant deposit: | 20 December 2017 | ||||||||||||||||||
Date of first compliant Open Access: | 6 March 2018 | ||||||||||||||||||
RIOXX Funder/Project Grant: |
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