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Molecular simulation of interaction between passivated gold nanoparticles in supercritical CO2
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10.1063/1.3661982
/content/aip/journal/jcp/135/20/10.1063/1.3661982
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/20/10.1063/1.3661982
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

PMFs between two passivated Au nanocrystals in scCO2 and in vacuum. (a) FC4-capped systems and (b) FC12-capped systems.

Image of FIG. 2.
FIG. 2.

Simulation snapshots of FC4 (left) and FC12 (right) passivated nanoparticles in the scCO2 density of 2ρc at four typical interparticle separations.

Image of FIG. 3.
FIG. 3.

Two-dimensional density plots of fluorinated carbon pseudoatom (CF3 and CF2) for the FC12-based SAM in the solvent density of 2ρc at different separations.

Image of FIG. 4.
FIG. 4.

Dynamical evolutions of the interparticle separations with different starting distances for each system as a function of the simulation time. Left: FC4 systems and right: FC12 systems. From top to bottom are the systems in vacuum and in the solvent density of 1ρc and 2ρc, respectively.

Image of FIG. 5.
FIG. 5.

Decomposition of the total PMF into various interaction contributions. Left: FC4 systems and right: FC12 systems. From top to bottom are the systems in vacuum and in the scCO2 density of 1ρc and 2ρc, respectively.

Image of FIG. 6.
FIG. 6.

(a) and (b): Decomposition of the total PMF (black solid line) into the direct contribution (blue diamonds) and the CO2-induced interaction contribution (red squares); (c) and (d): Decomposition of the direct PMF term (blue solid line) into the direct entropic contribution (blue triangles) and the direct energetic contribution (blue circles); (e) and (f): Decomposition of the CO2-induced PMF term (red solid line) into the CO2-induced entropic contribution (red diamonds) and the CO2-induced energetic contribution (red squares). From left to right are the FC4 systems in the scCO2 density of 1ρc and 2ρc, respectively.

Image of FIG. 7.
FIG. 7.

Same as in Fig. 6 but for the FC12 systems.

Image of FIG. 8.
FIG. 8.

Orientational distributions P(θ) for FC4 (left) and FC12 (right) of the ligand molecules on Au surface within the confined region at five typical interparticle separations. From top to bottom are the systems in the scCO2 density of 1ρc and 2ρc, respectively.

Image of FIG. 9.
FIG. 9.

Radial distribution function of CO2 molecules around the CF3 groups within the confined region at five typical interparticle separations. Left: FC4 systems and right: FC12 systems. From top to bottom are the systems in the solvent density of 1ρc and 2ρc, respectively.

Image of FIG. 10.
FIG. 10.

Decomposition of the CO2-induced interaction energy into various contributions involving the interaction between the CO2 molecules (red); the interaction between the capping ligands and CO2 molecules (green circles); and the interaction between the Au core and the CO2 molecules (grey triangles). Left: FC4 systems; Right: FC12 systems. From top to bottom are the systems in the scCO2 density of 1ρc and 2ρc, respectively.

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/content/aip/journal/jcp/135/20/10.1063/1.3661982
2011-11-22
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular simulation of interaction between passivated gold nanoparticles in supercritical CO2
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/20/10.1063/1.3661982
10.1063/1.3661982
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