Abstract
Molecular dynamics simulations have been used to model the interaction between ethanol, water, and the {1014} 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 {1014} 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.
| Original language | English |
|---|---|
| Journal | Langmuir |
| Volume | 26 |
| Issue number | 18 |
| Pages (from-to) | 14520-9 |
| Number of pages | 10 |
| ISSN | 0743-7463 |
| DOIs | |
| Publication status | Published - 21 Sept 2010 |
Keywords
- Calcium Carbonate
- Ethanol
- Microscopy, Atomic Force
- Models, Molecular
- Molecular Conformation
- Reproducibility of Results
- Surface Properties
- Water