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• W1997907834 abstract "Molecular dynamics simulations have been used to model the interaction between ethanol, water, and the {101̅4} 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 {101̅4} 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." @default.
• W1997907834 created "2016-06-24" @default.
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• W1997907834 date "2010-08-26" @default.
• W1997907834 modified "2023-10-14" @default.
• W1997907834 title "Interaction of Ethanol and Water with the {101̅4} Surface of Calcite" @default.
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• W1997907834 doi "https://doi.org/10.1021/la100670k" @default.
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