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Sampling the structure of calcium carbonate nanoparticles with metadynamics
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Quigley, David, Freeman, C. L., Harding, J. H. and Rodger, P. Mark. (2011) Sampling the structure of calcium carbonate nanoparticles with metadynamics. The Journal of Chemical Physics, Vol.134 (No.4). 044703. ISSN 0021-9606
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Official URL: http://dx.doi.org/10.1063/1.3530288
Abstract
Metadynamics is employed to sample the configurations available to calcium carbonate nanoparticles in water, and to map an approximate free energy as a function of crystalline order. These data are used to investigate the validity of bulk and ideal surface energies in predicting structure at the nanoscale. Results indicate that such predictions can determine the structure and morphology of particles as small as 3-4 nm in diameter. Comparisons are made to earlier results on 2 nm particles under constant volume conditions which support nanoconfinement as a mechanism for enhancing the stability of amorphous calcium carbonate. Our results indicate that crystalline calcitelike structure is thermodynamically preferred for nanoparticles as small as 2 nm in the absence of nanoconfinement.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry Q Science > QH Natural history > QH301 Biology |
| Divisions: | Faculty of Science > Chemistry Faculty of Science > Computer Science Faculty of Science > Physics |
| Library of Congress Subject Headings (LCSH): | Calcium carbonate, Nanoparticles, Crystallography, Mathematical physics, Biomineralization, Molecular dynamics |
| Journal or Publication Title: | The Journal of Chemical Physics |
| Publisher: | American Institute of Physics |
| ISSN: | 0021-9606 |
| Date: | 28 January 2011 |
| Volume: | Vol.134 |
| Number: | No.4 |
| Page Range: | 044703 |
| Identification Number: | 10.1063/1.3530288 |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Access rights to Published version: | Restricted or Subscription Access |
| Funder: | Engineering and Physical Sciences Research Council (EPSRC), University of Warwick, University of Birmingham |
| Grant number: | GR/S80127 (EPSRC), EP/F055471/1 (EPSRC) |
| URI: | http://wrap.warwick.ac.uk/id/eprint/40155 |
Data sourced from Thomson Reuters' Web of Knowledge
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