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Density functional theory for a primitive model of nanoparticle-block copolymer mixtures
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10.1063/1.2712442
/content/aip/journal/jcp/126/14/10.1063/1.2712442
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/14/10.1063/1.2712442
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Self-organization of nanoparticles (with diameter ) by short-chain block copolymers consisting of segments (chain length ). (a) and (c) give the reduced density profiles of the polymeric segments and of the nanoparticles confined within a thin film of thickness . (b) and (d) visualize the corresponding structures. In (a) and (b), segments are neutral to the nanoparticles, while in (c) and (d) segments repel the particles. In both cases, the packing fraction of the polymer in the bulk is 0.01 and that of the particle in the bulk is 0.1. The energy parameters are , , and , and the wall energies are zero. In (a) and , while in (c) and .

Image of FIG. 2.
FIG. 2.

(a) Dependence of the average particle packing fraction on the repulsive energy from segment, , where, except and , all other parameters are identical to those shown in Fig. 1. (b) Reduced density profiles of polymeric segments and nanoparticle at the amorphous phase at and .

Image of FIG. 3.
FIG. 3.

Self-organization of the nanoparticles in a lamellar structure of block copolymers. (a) The same as Fig. 1(a) but for symmetric block copolymers with . (b) The same as Fig. 1(b) but for symmetric block copolymers with . (c) and (d) provide visualizations of the hybrid materials according to the density profiles. Except the chain length, all other parameters are identical to those shown in Fig. 1.

Image of FIG. 4.
FIG. 4.

Density profiles of copolymer-nanoparticle mixture near a surface biased to segments. Here each copolymer chain consists of 16 segments , the particle diameter is , and the film thickness is . The energy parameters are , , , , , and . The concentrations of the polymer and of the particle in the bulk are the same as those shown in Fig. 1.

Image of FIG. 5.
FIG. 5.

The same as Fig. 4 but the particle/polymer segment size ratio reduces to 2.0.

Image of FIG. 6.
FIG. 6.

The same as Fig. 5 but with the chain length .

Image of FIG. 7.
FIG. 7.

The density profiles of a copolymer-nanoparticle mixture near a surface biased to segments. (a) Each copolymer chain consists of 16 segments and (b) . In both figures , , and all other parameters are the same as those shown in Fig. 4.

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/content/aip/journal/jcp/126/14/10.1063/1.2712442
2007-04-13
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional theory for a primitive model of nanoparticle-block copolymer mixtures
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/14/10.1063/1.2712442
10.1063/1.2712442
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