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Structure and assembly of dense solutions and melts of single tethered nanoparticles
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10.1063/1.2907717
/content/aip/journal/jcp/128/16/10.1063/1.2907717
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/16/10.1063/1.2907717

Figures

Image of FIG. 1.
FIG. 1.

Colloid Lennard–Jones potential (black solid curve) as a function of with , shifted Lennard–Jones-like potential (red dotted curve) as a function of used in the simulation of Iacovella et al. (Ref. 18), and standard Lennard–Jones potential (green dashed curve). All potentials are normalized to at the depth of their respective attractive minimum. A schematic of a tethered nanoparticle is also shown.

Image of FIG. 2.
FIG. 2.

Collective nanoparticle and polymer structure factors as a function of dimensionless wave vector (a) and (b) for tether length of 8 and nanoparticle size at a total packing fraction (solid line), 0.22 (dotted line), 0.50, (dashed line), and 0.60 (dotted-dashed line) under athermal conditions.

Image of FIG. 3.
FIG. 3.

Site-site radial distribution functions as a function of dimensionless separation under athermal conditions for (a) with as inset, and (b) with as inset, for tether length of 8 and nanoparticle size at total packing fractions (solid line), 0.22 (dotted line), 0.50, (dashed line), and 0.60 (dotted-dashed line).

Image of FIG. 4.
FIG. 4.

(a) Particle potential of mean force (units of the thermal energy) under athermal conditions as a function of surface-to-surface separation in units of the monomer diameter, and (b) monomer-particle radial distribution function for tether length of 8 and nanoparticle size at total packing fractions (solid line), 0.22 (dotted line), 0.50 (dashed line), and 0.60 (dotted-dashed line).

Image of FIG. 5.
FIG. 5.

Inverse of the dimensionless isothermal compressibility as a function of total packing fraction for tether length of 8 and nanoparticle size , and particle-particle attraction strengths of (circles), (squares) and (crosses). The inset shows the same results but for .

Image of FIG. 6.
FIG. 6.

(a) , (b) , (c) , and (inset), and (d) and (inset) for varying tether lengths (solid line), 10 (cross-solid line), 50 (dashed line), 100 (dotted line), and 200 (dotted-dashed line), under athermal conditions and a total packing fraction and nanoparticle size .

Image of FIG. 7.
FIG. 7.

Collective structure factors (a) and (b) for tether length and nanoparticle size at packing fraction and attraction strengths (solid line), (circle-solid line), (dashed line), (dashed dotted line), and (dotted line).

Image of FIG. 8.
FIG. 8.

Radial distribution functions (a) with as inset (b) with as inset, and (c) with as inset, for tether length of 8 and nanoparticle size at a packing fraction and particle-particle attraction strengths (solid line), (circle-solid line), (dashed line), and (dotted line).

Image of FIG. 9.
FIG. 9.

(a) , (b) , (c) and (inset), and (d) and (inset) for tether length and nanoparticle size , packing fraction and particle-particle attraction strengths (solid line), (circle-solid line), and (dashed line).

Image of FIG. 10.
FIG. 10.

Number of particle nearest neighbors as a function of attraction strength for with tethers of length 8 at the five indicated packing fractions. The small angle peak position of is for all packing fractions at the lowest indicated temperature.

Image of FIG. 11.
FIG. 11.

Microphase order parameter (a) , (b) plotted as a function of particle-particle attraction strength at packing fractions (circles), 0.10 (crosses), 0.22 (upward triangle), 0.30 (squares), 0.40 (downward triangle), and 0.50 (diamonds) for a tether of length 8 and nanoparticle size . The dotted lines indicate the linear extrapolation to obtain the spinodal . The horizontal dashed line in a) indicates the Verlet–Hansen value of .

Image of FIG. 12.
FIG. 12.

(a) Microphase spinodal attraction strength based on (solid line-solid circles) and Verlet–Hansen attraction strength (dashed lines–solid squares) as a function of packing fraction for tether length of 8 and nanoparticle size . For comparison, the macrophase separation spinodal (dotted line–solid triangles) for nanoparticles with no tethers are also shown. The order-disorder phase transition obtained from the simulations of Iacovella et al. (Ref. 18) are shown as the crosses and solid line. (b) Corresponding temperatures of all quantities shown in (a).

Image of FIG. 13.
FIG. 13.

(a) , (b) , (c) with as inset, and (d) with as inset, at (solid line), (circle-solid lines), (dashed lines), (dotted lines), (cross-solid line) for a packing fraction of 0.30, tether length of 8, and larger nanoparticle size .

Image of FIG. 14.
FIG. 14.

(a) Microphase order parameter as a function of particle-particle attraction strength at packing fractions , 0.20, 0.25, 0.30, 0.35, and 0.45 for tether length 8, and larger nanoparticle size . Dotted lines indicate the extrapolations used to obtain the spinodal . The horizontal dashed line is the Verlet–Hansen value of . (b) Spinodal temperature as a function of packing fraction for larger nanoparticle size (solid line) and (dashed line) and tether length of 8.

Tables

Generic image for table
Table I.

Potential of mean force at contact (units of kT), , at the particle-particle attraction strength closest to the extrapolated spinodal value (shown in parentheses) for varying total packing fraction and particle sizes and 3 with a tether length .

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/content/aip/journal/jcp/128/16/10.1063/1.2907717
2008-04-24
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structure and assembly of dense solutions and melts of single tethered nanoparticles
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/16/10.1063/1.2907717
10.1063/1.2907717
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