Freeman, CL;
Harding, JH;
Duffy, DM;
(2008)
Simulations of calcite crystallization on self-assembled monolayers.
Langmuir
, 24
(17)
9607 - 9615.
10.1021/la800389g.
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Abstract
This paper presents simulations of calcium carbonate ordering in contact with self-assembled monolayers. The calculations use potential-based molecular dynamics to model the crystallization of calcium carbonate to calcite expressing both the (00.1) and (01.2) surfaces. The effect of monolayer properties: ionization; epitaxial matching; charge density; and headaroup orientation on the crystallization process are examined in detail. The results demonstrate that highly charged Surfaces are vital to stimulate ordering and crystallization. Template directed crystallization requires charge epitaxy between both the crystal surface and the monolayer. The orientation of the headgroup appears to make no contribution to the selection of the crystal Surface.
| Type: | Article |
|---|---|
| Title: | Simulations of calcite crystallization on self-assembled monolayers |
| DOI: | 10.1021/la800389g |
| Publisher version: | http://dx.doi.org/10.1021/la800389g |
| Language: | English |
| Keywords: | Air-water-interface, oriented crystallization, underneath monolayers, amphiphilic alcohols, charge-density, caco3, growth, carbonate, crystals, biomineralization |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology |
| URI: | https://discovery.ucl.ac.uk/id/eprint/66102 |
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