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• W2087019695 endingPage "9498" @default.
• W2087019695 startingPage "9488" @default.
• W2087019695 abstract "We report a molecular dynamics study of cobalt bis(dicarbollide) anions [(B9C2H8X3)2Co]- (XCD-) commonly used in liquid−liquid extraction (X = H, Me, Cl, or Br), showing that these anions, although lacking the amphiphilic topology, behave as anionic surfactants. In pure water, they display “hydrophobic attractions”, leading to the formation of aggregates of different sizes and shapes depending on the counterions. When simulated at a water/“oil” interface, the different anions (HCD-, MeCD-, CCD-, and BrCD-) are found to be surface active. As a result, the simulated Mn+ counterions (Mn+ = Na+, K+, Cs+, H3O+, UO22+, Eu3+) concentrate on the aqueous side of the interface, forming a “double layer” whose characteristics are modulated by the hydrophobic character of the anion and by Mn+. The highly hydrophilic Eu3+ or UO22+ cations that are generally “repelled” by aqueous interfaces are attracted by dicarbollides near the interface, which is crucial as far as the mechanism of assisted cation extraction to the oil phase is concerned. These cations interact with interfacial XCD- in their fully hydrated Eu(H2O)93+ and UO2(H2O)52+ forms, whereas the less hydrophilic monocharged cations display intimate contacts via their X substituents. The results obtained with the TIP3P and OPLS models for the solvents are confirmed with other water models (TIP5P or a polarizable 4P−Pol water) and with more polar “oil” models. The importance of interfacial phenomena is further demonstrated by simulations with a high oil−water ratio, leading to the formation of a micelle covered with CCD's. We suggest that the interfacial activity of dicarbollides and related hydrophobic anions is an important feature of synergism in liquid−liquid extraction of hard cations (e.g., for nuclear waste partitioning)." @default.
• W2087019695 created "2016-06-24" @default.
• W2087019695 creator A5036063176 @default.
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• W2087019695 date "2006-04-22" @default.
• W2087019695 modified "2023-10-09" @default.
• W2087019695 title "Surfactant Behavior of “Ellipsoidal” Dicarbollide Anions: A Molecular Dynamics Study" @default.
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• W2087019695 doi "https://doi.org/10.1021/jp060930q" @default.
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