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Interaction of Ethanol and Water with the {104} Surface of Calcite

Cooke, David J., Gray, Richard J., Sand, K. K., Stipp, S. L. S. and Elliott, J. A. (2010) Interaction of Ethanol and Water with the {104} Surface of Calcite. Langmuir, 26 (18). pp. 14520-14529. ISSN 0743-7463

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Abstract

Molecular dynamics simulations have been used to model the interaction between ethanol, water, and the {104} surface of calcite. Our results demonstrate that a single ethanol molecule is able to form two interactions with the mineral surface (both Ca−O and O−H), resulting in a highly ordered, stable adsorption layer. In contrast, a single water molecule can only form one or other of these interactions and is thus less well bound, resulting in a more unstable adsorption layer. Consequently, when competitive adsorption is considered, ethanol dominates the adsorption layer that forms even when the starting configuration consists of a complete monolayer of water at the surface. The computational results are in good agreement with the results from atomic force microscopy experiments where it is observed that a layer of ethanol remains attached to the calcite surface, decreasing its ability to interact with water and for growth at the {104} surface to occur. This observation, and its corresponding molecular explanation, may give some insight into the ability to control crystal form using mixtures of different organic solvents.

Item Type: Article
Subjects: Q Science > Q Science (General)
Q Science > QD Chemistry
Schools: School of Applied Sciences
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Depositing User: Sara Taylor
Date Deposited: 07 Sep 2010 10:06
Last Modified: 05 Oct 2010 15:43
URI: http://eprints.hud.ac.uk/id/eprint/8454

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