The Library
Sampling the structure of calcium carbonate nanoparticles with metadynamics
Tools
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. doi:10.1063/1.3530288 ISSN 0021-9606.
Research output not available from this repository.
Request-a-Copy directly from author or use local Library Get it For Me service.
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, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Computer Science Faculty of Science, Engineering and Medicine > 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 | ||||
Official Date: | 28 January 2011 | ||||
Dates: |
|
||||
Volume: | Vol.134 | ||||
Number: | No.4 | ||||
Page Range: | 044703 | ||||
DOI: | 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) |
Data sourced from Thomson Reuters' Web of Knowledge
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |