Journal
LANGMUIR
Volume 26, Issue 18, Pages 14520-14529Publisher
AMER CHEMICAL SOC
DOI: 10.1021/la100670k
Keywords
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Funding
- EPSRC [GR/S80110/01, GR/S84415/01]
- Danish National Advanced Technology Foundation
- Maeisk Oil and Gas
- Engineering and Physical Sciences Research Council [GR/S84415/01, GR/S80110/01] Funding Source: researchfish
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Molecular dynamics simulations have been used to model the interaction between ethanol, water, and the {10 (1) over bar4} 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 4 highly ordered, stable adsorption layer In contrast, a single water molecule can only form one or other of these inter actions and is thus less well bound, resulting in a mole 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 m 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 {10 (1) over bar4} 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
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