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New insight into the stability of CaCO3 surfaces and nanoparticles via molecular simulation
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Bano , Anthony M., Rodger , P. Mark and Quigley, David (2014) New insight into the stability of CaCO3 surfaces and nanoparticles via molecular simulation. Langmuir, Volume 30 (Number 25). pp. 7513-7521. doi:10.1021/la501409j
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Official URL: http://dx.doi.org/10.1021/la501409j
Abstract
Using updated and improved atomistic models for the polymorphs of calcium carbonate and their constituent ions in solution, we revisit the question of surface energetics and nanoparticle stability. Using a simple lattice-based Monte Carlo scheme, we generate nanoparticle configurations in vacuum for all three biologically relevant polymorphs of calcium carbonate and establish that the bulk energetic ordering of polymorphs persists to the nanoscale. In aqueous environments, results based on surface enthalpy alone indicate that formation of mineral–water interfaces is marginally favorable in many cases. Including an estimate of lost entropy due to formation of structured water layers is sufficient to reverse this observation, implying a delicate balance of enthalpy and entropy at crystalline CaCO3. In contradiction to some previous studies, we find that small calcite nanoparticles with diameters in the range of 1.8–4.1 nm do not retain an ordered structure on nanosecond time scales. The consequences of these results for simulation studies of biomineralization are discussed.
| Item Type: | Journal Article | ||||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry T Technology > TP Chemical technology |
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| Divisions: | Faculty of Science > Chemistry Faculty of Science > Physics Faculty of Science > Centre for Scientific Computing |
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| Library of Congress Subject Headings (LCSH): | Calcium carbonate, Nanoparticles -- Research, Surface energy, Biomineralization | ||||||
| Journal or Publication Title: | Langmuir | ||||||
| Publisher: | American Chemical Society | ||||||
| ISSN: | 0743-7463 | ||||||
| Official Date: | 10 June 2014 | ||||||
| Dates: |
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| Date of first compliant deposit: | 27 December 2015 | ||||||
| Volume: | Volume 30 | ||||||
| Number: | Number 25 | ||||||
| Page Range: | pp. 7513-7521 | ||||||
| DOI: | 10.1021/la501409j | ||||||
| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Access rights to Published version: | Open Access | ||||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC) | ||||||
| Grant number: | EP/H00341X/1, EP/F500378/1, I001514/1 | ||||||
| Open Access Version: |
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