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231224s2014 xx |||||o 00| ||eng c |
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|a 10.1021/la404260y
|2 doi
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|e rakwb
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| 041 |
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|a eng
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| 100 |
1 |
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|a Lima, Filipe S
|e verfasserin
|4 aut
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|a Molecular dynamics shows that ion pairing and counterion anchoring control the properties of triflate micelles
|b a comparison with triflate at the air/water interface
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|c 2014
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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 21.10.2014
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|a Date Revised 11.02.2014
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Micellar properties of dodecyltrimethylammonium triflate (DTA-triflate, DTATf) are very different from those of DTA-bromide (DTAB). DTATf aggregates show high aggregation numbers (Nagg), low degree of counterion dissociation (α), disk-like shape, high packing, ordering, and low hydration. These micellar properties and the low surface tension of NaTf aqueous solutions point to a high affinity of Tf(-) to the micellar and air/water interfaces. Although the micellar properties of DTATf are well defined, the source of the Tf(-) effect upon the DTA aggregates is unclear. Molecular dynamics (MD) simulations of Tf(-) (and Br(-)) at the air/water interface and as counterion of a DTA aggregate were performed to clarify the nature of Tf(-) preferences for these interfaces. The effect of NaTf or NaBr on surface tension calculated from MD simulations agreed with the reported experimental values. From the MD simulations a high affinity of Tf(-) toward the interface, which occurred in a specific orientation, was calculated. The micellar properties calculated from the MD simulations for DTATf and DTAB were consistent with experimental data: in MD simulations, the DTATf aggregate was more ordered, packed, and dehydrated than the DTAB aggregate. The Tf(-)/alkyltrimethylammonium interaction energies, calculated from the MD simulations, suggested ion pair formation at the micellar interface, stabilized by the preferential orientation of the adsorbed Tf(-) at the micellar interface
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|a Journal Article
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|a Chaimovich, Hernan
|e verfasserin
|4 aut
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|a Cuccovia, Iolanda M
|e verfasserin
|4 aut
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|a Horinek, Dominik
|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 30(2014), 5 vom: 11. Feb., Seite 1239-49
|w (DE-627)NLM098181009
|x 1520-5827
|7 nnns
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| 773 |
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|g volume:30
|g year:2014
|g number:5
|g day:11
|g month:02
|g pages:1239-49
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|u http://dx.doi.org/10.1021/la404260y
|3 Volltext
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