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Coarse-grained simulations of moderately entangled star polyethylene melts
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10.1063/1.4811675
/content/aip/journal/jcp/138/24/10.1063/1.4811675
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811675

Figures

Image of FIG. 1.
FIG. 1.

Schematic representation of B(B) with a branch point and three arms.

Image of FIG. 2.
FIG. 2.

Sketch of B(B) on the right with a branch point made by joining two B chains on the left.

Image of FIG. 3.
FIG. 3.

Diffusion of B and B(B). For both center of mass and blobs, these two chains diffuse in the same way.

Image of FIG. 4.
FIG. 4.

Stress autocorrelation function of B and B(B), they are following the same relaxation behavior.

Image of FIG. 5.
FIG. 5.

Probability distributions of bending angles in arbitrary unit. Panel (a) shows the bond angles along the arms, and curve in panel (b) for those at the branch points.

Image of FIG. 6.
FIG. 6.

Diagram of an entanglement slipping past a branch point.

Image of FIG. 7.
FIG. 7.

Time autocorrelation function of the unit vector directed from the branch point to the end of three arms for B(B), and end-to-end vector for linear B and linear B.

Image of FIG. 8.
FIG. 8.

Blob mean square displacement (dashed) and center of mass mean square displacement (solid) of B(B) with (black) and without (red) entanglement.

Image of FIG. 9.
FIG. 9.

Mean square displacement of each blob in B(B) with entanglement. From the bottom to top, the curves are corresponding to the from innermost branch point to outermost free ends along each star arms.

Image of FIG. 10.
FIG. 10.

Mode relaxations in B(B), scaled as ln[ ()] on a linear scale. The solid black and red curves are the modes corresponding to the system with and without entanglements. The circles and dotted lines are the respective fits for each mode number .

Image of FIG. 11.
FIG. 11.

Blob displacements of B(B). The dotted lines are numerical calculations from the modes: the upper groups are using the Rouse exponential fit, and the lower groups are the ones from stretched exponential fit. The solid lines are simulation results for comparisons.

Image of FIG. 12.
FIG. 12.

The storage and loss moduli, (ω) and (ω), of B(B) system, transformed from stress relaxation curve () on top left.

Image of FIG. 13.
FIG. 13.

Comparisons of center of mass mean square displacement in B(B), B, and B.

Image of FIG. 14.
FIG. 14.

Comparisons of zero shear relaxation in B(B), B, and B.

Tables

Generic image for table
Table I.

Interactions between non-bonded and bonded blobs.

Generic image for table
Table II.

Parameters for potential of mean force.

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/content/aip/journal/jcp/138/24/10.1063/1.4811675
2013-06-28
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Coarse-grained simulations of moderately entangled star polyethylene melts
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811675
10.1063/1.4811675
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