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Molecular dynamics simulations of charged nanoparticle self-assembly at ionic liquid-water and ionic liquid-oil interfaces
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10.1063/1.3684238
/content/aip/journal/jcp/136/8/10.1063/1.3684238
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/8/10.1063/1.3684238

Figures

Image of FIG. 1.
FIG. 1.

Snapshots of (a) the IL/water and (b) IL/hexane systems at 20 ns. Nanoparticle charges are shown underneath the snapshots.

Image of FIG. 2.
FIG. 2.

Close-up snapshots of (a) IL/water and (b) IL/hexane systems at 20 ns. The nanoparticles (in red) have +6 charge and the Cl ions are shown as dark blue spheres.

Image of FIG. 3.
FIG. 3.

Density profiles averaged from last 1 ns of 4 parallel runs for each system. Y axes represent density (kg/m3) and x axes represent z position (nm) in the simulation boxes. The green, blue, purple, and red lines represent the IL, water, hexane, and HCPs, respectively. Nanoparticle charges are shown in the left column.

Image of FIG. 4.
FIG. 4.

Interfacial widths defined by the (a) IL and (b) non-IL solvents with respect to nanoparticle charge. Squares represent IL/hexane widths and diamonds represent IL/water widths.

Image of FIG. 5.
FIG. 5.

PMF calculation results upon pulling single nanoparticles through the (a) IL/water and (b) IL/hexane interfaces (z = 0). Results from neutral nanoparticles, +4 charged nanoparticles, and −4 charged nanoparticles are shown in black, blue, and red, respectively.

Image of FIG. 6.
FIG. 6.

Interfacial deformations in the (a) IL/water and (b) IL/hexane systems with +4 charged particles. Solvent molecules were removed so as to create a clear view of the particles and the deforming interface.

Tables

Generic image for table
Table I.

Detailed composition of simulation systems.

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/content/aip/journal/jcp/136/8/10.1063/1.3684238
2012-02-28
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics simulations of charged nanoparticle self-assembly at ionic liquid-water and ionic liquid-oil interfaces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/8/10.1063/1.3684238
10.1063/1.3684238
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