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Effect of grafting on nanoparticle segregation in polymer/nanoparticle blends near a substrate
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10.1063/1.4749383
/content/aip/journal/jcp/137/9/10.1063/1.4749383
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/9/10.1063/1.4749383

Figures

Image of FIG. 1.
FIG. 1.

Radial distribution function g(r) of the nanoparticles in purely repulsive (dashed curve) and attractive (solid curve) cases in the bulk region for N grt = 1, L grt = 5, and ϕ n = 0.25.

Image of FIG. 2.
FIG. 2.

Principal moments, I x (squares), I y (triangles), and I z (circles) of the gyration tensor for the largest cluster in the bulk for the attractive system with N grt = 1, and ϕ n = 0.07.

Image of FIG. 3.
FIG. 3.

Density profiles for polymers + grafts (solid curve, left axes) and nanoparticles (dashed curve, right axes) with ϕ n = 0.25 and L grt = 5 for (a) N grt = 1 and (b) N grt = 4.

Image of FIG. 4.
FIG. 4.

Snapshots showing just the nanoparticles and grafted chains, for repulsive (top row) and attractive (bottom row) systems with ϕ n = 0.14, L grt = 5, and (a) N grt = 1, (b) N grt = 2, (c) N grt = 3, (d) N grt = 4. The confining walls are on the left side of the simulation box in all images.

Image of FIG. 5.
FIG. 5.

Densities near the substrate for polymers + grafts (squares, left axes) and nanoparticles (triangles, right axes) with ϕ n = 0.25 as a function of (a) N grt with L grt = 5 and (b) L grt with N grt = 1.

Image of FIG. 6.
FIG. 6.

Excess adsorption of polymers + grafts (squares, left axis) and nanoparticles (triangles, right axis) with ϕ n = 0.25 as a function of (a) N grt with L grt = 5 and (b) L grt with N grt = 1. Error bars represent the standard deviation in four block averages, calculated by integrating four different averaged density profiles obtained from subsets of each simulation run.

Tables

Generic image for table
Table I.

Individual packing fractions and number densities of polymers, nanoparticles, and polymer grafts for different nanoparticle concentrations and N grt = 0 and 1.

Generic image for table
Table II.

Individual packing fractions and number densities of polymers, nanoparticles, and polymer grafts for different nanoparticle concentrations and N grt = 2, 3, and 4.

Generic image for table
Table III.

Potential parameters for repulsive and attractive systems, for all non-bond interactions among polymers (p), nanoparticles (n), grafted polymers (g), and the wall (w).

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/content/aip/journal/jcp/137/9/10.1063/1.4749383
2012-09-07
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effect of grafting on nanoparticle segregation in polymer/nanoparticle blends near a substrate
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/9/10.1063/1.4749383
10.1063/1.4749383
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