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A hybrid method for predicting the microstructure of polymers with complex architecture: Combination of single-chain simulation with density functional theory
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10.1063/1.2186323
/content/aip/journal/jcp/124/16/10.1063/1.2186323
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/16/10.1063/1.2186323
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Total segmental density profiles of hard-sphere chain of four mers confined between two parallel hard walls separated by . The lines are from this work and the points are simulation data (Ref. 34).

Image of FIG. 2.
FIG. 2.

Local densities of middle and end segments of hard-sphere near a hard surface. The lines are from this work and the points are simulation data (Ref. 35).

Image of FIG. 3.
FIG. 3.

Local densities of middle and end segments of rigid trimers with different bond angles. The lines are from this work and the points are simulation data (Ref. 9).

Image of FIG. 4.
FIG. 4.

Local densities of middle and end segments and the total densities for rigid hard-sphere chains with (a) ; (b) . Lines are obtained from the hybrid method and the points are calculated from multichain simulations.

Image of FIG. 5.
FIG. 5.

Microstructure of star polymers near a hard wall. The lines are from this work and points are simulation data (Ref. 36).

Image of FIG. 6.
FIG. 6.

The end-segment density and total density profile of semiflexible chains with 20 segments. The lines are from this work and the points are simulation data (Ref. 37).

Image of FIG. 7.
FIG. 7.

(Color online) Density profiles of copolymers near a hard wall. The lines are obtained by the hybrid method and the points are from the multichain simulation. (a) copolymer; (b) copolymer.

Image of FIG. 8.
FIG. 8.

Density profile of rigid eight mers near a hard wall that attracts only the end segments.

Image of FIG. 9.
FIG. 9.

Density profiles of rigid molecules at different attractive surface energies for the end segments.

Image of FIG. 10.
FIG. 10.

Local density profiles of individual segments in rigid eight mers at two surface energies, and .

Image of FIG. 11.
FIG. 11.

Total density profiles of rigid eight mers at the same conditions as those in Figs. 10(a) and 10(b).

Image of FIG. 12.
FIG. 12.

Surface pressure vs the surface area per molecule for rigid molecules in a nematic monolayer.

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/content/aip/journal/jcp/124/16/10.1063/1.2186323
2006-04-26
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A hybrid method for predicting the microstructure of polymers with complex architecture: Combination of single-chain simulation with density functional theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/16/10.1063/1.2186323
10.1063/1.2186323
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