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Metadynamics simulations of calcite crystallization on self-assembled monolayers
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Quigley, D., Rodger, P. Mark, Freeman, C. L., Harding, J. H. and Duffy, D. M.. (2009) Metadynamics simulations of calcite crystallization on self-assembled monolayers. Journal of Chemical Physics, Vol.131 (No.9). article no. 094703 . ISSN 0021-9606
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Official URL: http://dx.doi.org/10.1063/1.3212092
Abstract
We show that recent developments in the application of metadynamics methods to direct simulations of crystallization make it possible to predict the orientation of crystals grown on self-assembled monolayers. In contrast to previous studies, the method allows for dynamic treatment of the organic component and the inclusion of explicit surface water without the need for computationally intensive interfacial energy calculations or prior knowledge of the interfacial structure. The method is applied to calcite crystallization on carboxylate terminated alkanethiols arrayed on Au (111). We demonstrate that a dynamic treatment of the monolayer is sufficient to reproduce the experimental results without the need to impose epitaxial constraints on the system. We also observe an odd-even effect in the variation of selectivity with organic chain length, reproducing experimentally observed orientations in both cases. Analysis of the ordering process in our simulations suggests a cycle of mutual control in which both the organic and mineral components induce complementary local order across the interface, leading to the formation of a critical crystalline region. The influence of pH, together with some factors that might affect the range of applicability of our method, is discussed.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry Q Science > QP Physiology |
| Divisions: | Faculty of Science > Chemistry Faculty of Science > Computer Science Faculty of Science > Physics |
| Library of Congress Subject Headings (LCSH): | Biomineralization, Crystallization, Self-assembly (Chemistry), Calcium compounds, Monomolecular films, Surface chemistry, Molecular dynamics -- Computer simulation |
| Journal or Publication Title: | Journal of Chemical Physics |
| Publisher: | American Institute of Physics |
| ISSN: | 0021-9606 |
| Date: | 7 September 2009 |
| Volume: | Vol.131 |
| Number: | No.9 |
| Number of Pages: | 11 |
| Page Range: | article no. 094703 |
| Identification Number: | 10.1063/1.3212092 |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Funder: | Engineering and Physical Sciences Research Council (EPSRC) |
| Grant number: | GR/S80103 (EPSRC), GR/S80127 (EPSRC), EP/F055471/1 (EPSRC) |
| URI: | http://wrap.warwick.ac.uk/id/eprint/17348 |
Data sourced from Thomson Reuters' Web of Knowledge
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