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Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization
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Quigley, David and Rodger, P. Mark (2008) Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization. Journal of Chemical Physics, Vol.128 (No.22). article no. 221101 . doi:10.1063/1.2940322 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.2940322
Abstract
We introduce a metadynamics based scheme for computing the free energy of nanoparticles as a function of their crystalline order. The method is applied to small nanoparticles of the biomineral calcium carbonate to determine the preferred structure during early stages of crystal growth. For particles 2 nm in diameter, we establish a large energetic preference for amorphous particle morphologies. Particles with partial crystalline order consistent with vaterite are also observed with substantially lower probability. The absence of the stable calcite phase and stability of the amorphous state support recent conjectures that calcite formation starts via the deposition of amorphous calcium carbonate. (C) 2008 American Institute of Physics.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Computer Science Faculty of Science, Engineering and Medicine > Science > Physics |
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Library of Congress Subject Headings (LCSH): | Crystallization, Calcium carbonate, Nanoparticles, Molecular dynamics -- Computer simulation, Crystal growth | ||||
Journal or Publication Title: | Journal of Chemical Physics | ||||
Publisher: | American Institute of Physics | ||||
ISSN: | 0021-9606 | ||||
Official Date: | 14 June 2008 | ||||
Dates: |
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Volume: | Vol.128 | ||||
Number: | No.22 | ||||
Number of Pages: | 4 | ||||
Page Range: | article no. 221101 | ||||
DOI: | 10.1063/1.2940322 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published |
Data sourced from Thomson Reuters' Web of Knowledge
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