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Effect of shear on nanoparticle dispersion in polymer melts: A coarse-grained molecular dynamics study
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10.1063/1.3277671
/content/aip/journal/jcp/132/2/10.1063/1.3277671
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/2/10.1063/1.3277671

Figures

Image of FIG. 1.
FIG. 1.

Self-attracting NP polymer nanocomposites. (a) Snapshots for , , and 0.1 at (left) and (right), and 3000 MD units. Matrix chain length is and for NP-NP attraction. Polymer chains have been removed for clarity.

Image of FIG. 2.
FIG. 2.

Self-attracting NP polymer nanocomposites. Snapshots of system at , , and 0.1 at different elapse MD units, and 3000 MD units. For all figure parts, matrix chain length is and for NP-NP attraction. Polymer chains have been removed for clarity.

Image of FIG. 3.
FIG. 3.

NP pair correlation function at (a), 0.05 (b), and 0.1 (c) at different elapsed times. For all figure parts, matrix chain length and for NP-NP attraction. The curves have been normalized with the maximum peak value at (a).

Image of FIG. 4.
FIG. 4.

(a) NP pair correlation function at , (center) 0.1, and (right) 0.15. (b) Nonbonded potential energy between NP pairs at different shear rates as a function of time. Matrix chain length and for NP-NP attraction. The curves have been normalized with the maximum peak value at (a).

Image of FIG. 5.
FIG. 5.

Diffusion measurements for system with and . (a) Unconvected NP mean squared displacement vs time for different shear rates. (b) Diffusion calculated using Eq. (8) as a function of shear rate.

Image of FIG. 6.
FIG. 6.

Unconvected NP mean squared displacement for different matrix chain lengths as a function of time (a) , (c) , and (d) . Part (b) shows the diffusion coefficient values for different NP diameters at and .

Image of FIG. 7.
FIG. 7.

Diffusion coefficient as a function of matrix chain length for different shear rates.

Image of FIG. 8.
FIG. 8.

(a) Unconvected NP mean squared displacement for a polymer nanocomposites system with and at different shear rates as a function of time. (b) Diffusion coefficient calculated using slope of part (a) using Eq. (8) as a function of shear rate. (c) Diffusion coefficient vs shear rate for different matrix chain lengths.

Image of FIG. 9.
FIG. 9.

Time scale analysis of various forces and events during aggregation of NPs under shear flow as a function of shear rate, (a) and (b) . In both figure parts, the left curve shows the time scales of shear/deformation and diffusion and the right curve shows the “predicted” and “calculated” normalized nondimensional aggregation rates of NPs. Please see text for explanation of various terms.

Image of FIG. 10.
FIG. 10.

Time scale analysis of various forces and events during aggregation of NPs under shear flow as a function of matrix chain length (a) , (b) , and (c) . In all figure parts, the left curve shows the time scales of shear/deformation and diffusion and the right curve shows the “predicted” and “calculated” normalized nondimensional aggregation rates of NPs. Please see text for explanation of various terms.

Tables

Generic image for table
Table I.

Simulation parameters.

Generic image for table
Table II.

Simulation details.

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/content/aip/journal/jcp/132/2/10.1063/1.3277671
2010-01-08
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effect of shear on nanoparticle dispersion in polymer melts: A coarse-grained molecular dynamics study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/2/10.1063/1.3277671
10.1063/1.3277671
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