Cote, AS;
Freeman, CL;
Darkins, R;
Duffy, DM;
(2013)
Structure and Orientation of MDBA Self-Assembled Monolayers and Their Interaction with Calcite: A Molecular Dynamics Study.
Journal of Physical Chemistry C
, 117
(14)
7148 - 7153.
10.1021/jp4006235.
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Abstract
We investigate the structure of self-assembled monolayers produced by different mercaptodecyl benzoic acid isomers using molecular dynamics. We examine their interaction with water and calcium carbonate, and analyse the headgroup orientations in each case. We compare our results to experimental findings and propose an explanation for their observed hydrophilicity, as well as for the preferentially oriented growth of calcite on one of the isomers.
| Type: | Article |
|---|---|
| Title: | Structure and Orientation of MDBA Self-Assembled Monolayers and Their Interaction with Calcite: A Molecular Dynamics Study |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/jp4006235 |
| Publisher version: | http://dx.doi.org/10.1021/jp4006235 |
| Language: | English |
| Additional information: | This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review. To access the final edited and published work see http://dx.doi.org/10.1021/jp4006235. |
| Keywords: | MDBA; self-assembled monolayers; Molecular Dynamics; calcite; biomineralisation |
| 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/1390041 |
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