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