Molecular Dynamics Studies on the Adaptability of an Ionic Liquid in the Extraction of Solid Nanoparticles

Recently, a number of publications have suggested that ionic liquids (ILs) can absorb solid particles. This development may have implications in fields like oil sand processing, oil spill beach cleanup, and water treatment. In this Article, we provide a computational investigation of this phenomenon...

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Veröffentlicht in:Langmuir 2012-10, Vol.28 (39), p.13924-13932
Hauptverfasser: Frost, Denzil S, Machas, Michael, Dai, Lenore L
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Machas, Michael
Dai, Lenore L
description Recently, a number of publications have suggested that ionic liquids (ILs) can absorb solid particles. This development may have implications in fields like oil sand processing, oil spill beach cleanup, and water treatment. In this Article, we provide a computational investigation of this phenomenon via molecular dynamics simulations. Two particle surface chemistries were investigated: (1) hydrocarbon-saturated and (2) silanol-saturated, representing hydrophobic and hydrophilic particles, respectively. Employing 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) as a model IL, these nanoparticles were allowed to equilibrate at the IL/water and IL/hexane interfaces to observe the interfacial self-assembled structures. At the IL/water interface, the hydrocarbon-based nanoparticles were nearly completely absorbed by the IL, while the silica nanoparticles maintained equal volume in both phases. At the IL/hexane interface, the hydrocarbon nanoparticles maintained minimal interactions with the IL, whereas the silica nanoparticles were nearly completely absorbed by it. Studies of these two types of nanoparticles immersed in the bulk IL indicate that the surface chemistry has a great effect on the corresponding IL liquid structure. These effects include layering of the ions, hydrogen bonding, and irreversible absorption of some ions to the silica nanoparticle surface. We quantify these effects with respect to each nanoparticle. The results suggest that ILs likely exhibit this absorption capability because they can form solvation layers with reduced dynamics around the nanoparticles.
doi_str_mv 10.1021/la302904z
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Studies of these two types of nanoparticles immersed in the bulk IL indicate that the surface chemistry has a great effect on the corresponding IL liquid structure. These effects include layering of the ions, hydrogen bonding, and irreversible absorption of some ions to the silica nanoparticle surface. We quantify these effects with respect to each nanoparticle. 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source ACS_美国化学学会期刊(与NSTL共建); MEDLINE
subjects Chemistry
Colloidal state and disperse state
Exact sciences and technology
General and physical chemistry
Hexanes - chemistry
Imidazoles - chemistry
Ionic Liquids - chemistry
Models, Molecular
Molecular Dynamics Simulation
Nanoparticles - chemistry
Physical and chemical studies. Granulometry. Electrokinetic phenomena
Surface physical chemistry
Water - chemistry
title Molecular Dynamics Studies on the Adaptability of an Ionic Liquid in the Extraction of Solid Nanoparticles
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