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231223s2010 xx |||||o 00| ||eng c |
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|a 10.1021/la100670k
|2 doi
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|a pubmed24n0671.xml
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|a (NLM)20795691
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
1 |
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|a Cooke, D J
|e verfasserin
|4 aut
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1 |
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|a Interaction of ethanol and water with the {1014} surface of calcite
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|c 2010
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 04.01.2011
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a 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
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Water
|2 NLM
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|a 059QF0KO0R
|2 NLM
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|a Ethanol
|2 NLM
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|a 3K9958V90M
|2 NLM
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|a Calcium Carbonate
|2 NLM
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|a H0G9379FGK
|2 NLM
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1 |
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|a Gray, R J
|e verfasserin
|4 aut
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1 |
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|a Sand, K K
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Stipp, S L S
|e verfasserin
|4 aut
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|a Elliott, J A
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 26(2010), 18 vom: 21. Sept., Seite 14520-9
|w (DE-627)NLM098181009
|x 1520-5827
|7 nnns
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| 773 |
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|g volume:26
|g year:2010
|g number:18
|g day:21
|g month:09
|g pages:14520-9
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|u http://dx.doi.org/10.1021/la100670k
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