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Coarse-grained molecular dynamics study of block copolymer/nanoparticle composites under elongational flow
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10.1063/1.3266511
/content/aip/journal/jcp/131/21/10.1063/1.3266511
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/21/10.1063/1.3266511

Figures

Image of FIG. 1.
FIG. 1.

Symmetric diblock copolymer melt. Snapshots from MD simulations for (a) and 0.2 (b). Green and blue regions are blocks and , respectively.

Image of FIG. 2.
FIG. 2.

[(a) and (b)] Concentration profiles of blocks and in a diblock copolymer melt along axis for (a) and 0.2 (b). (c) Concentration profiles of blocks and at different elongational flow rates. Flow rate value in MD units is written next to each curve. Curves have been vertically shifted for clarity. (d) Viscosity vs elongational flow rate for a diblock copolymer melt.

Image of FIG. 3.
FIG. 3.

Mean squared end to end distance of polymer chains in a pure BCP melt in , , and directions as a function of elongational rate. All values have been normalized using at .

Image of FIG. 4.
FIG. 4.

Symmetric diblock copolymers mixed with selective NPs. (a) Snapshots from a MD simulation with . For the figure on the right, block is not shown for the sake of clarity. (b) Snapshots from a MD simulation with . For the figure on the right, block is not shown for the sake of clarity. (c) Concentration profiles of blocks and and NPs along axis for case shown in part (a). Green region is block , blue region is block , and red beads are NPs. Concentration plot is normalized with the maximum concentration value of block (or ).

Image of FIG. 5.
FIG. 5.

Symmetric diblock copolymers mixed with selective NPs. (a) NP concentration profile for different elongational flow rates. (b) -chain end concentration profile for different elongational flow rates.

Image of FIG. 6.
FIG. 6.

Symmetric diblock copolymers mixed with nonselective NPs. (a) Snapshots from a MD simulation with . For the figure on the right, block is not shown for the sake of clarity. (b) Snapshots from a MD simulation with . For the figure on the right, block is not shown for the sake of clarity. (c) Concentration profiles of blocks and and NPs along axis for case shown in part (a). Green region is block , blue region is block , and red beads are NPs. Concentration plot is normalized with the maximum concentration value of block (or ).

Image of FIG. 7.
FIG. 7.

Symmetric diblock copolymers mixed with nonselective NPs. NP concentration profile for different elongational flow rates.

Image of FIG. 8.
FIG. 8.

Mean squared end to end distance of polymer chains in three different systems in and directions as a function of elongational rate.

Tables

Generic image for table
Table I.

Summary of interactions between the NPs and the and monomers of the diblock copolymer.

Generic image for table
Table II.

Simulation parameters.

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/content/aip/journal/jcp/131/21/10.1063/1.3266511
2009-12-04
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Coarse-grained molecular dynamics study of block copolymer/nanoparticle composites under elongational flow
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/21/10.1063/1.3266511
10.1063/1.3266511
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